5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

C29H29ClF3N9O4S2 — CID 11285564

IUPAC5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCC1CCN(c2c(-c3c(F)cc(F)cc3F)c(Cl)nc3ncnn23)CC1.COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIInChI=1S/C17H15ClF3N5.C12H14N4O4S2/c1-9-2-4-25(5-3-9)16-14(13-11(20)6-10(19)7-12(13)21)15(18)24-17-22-8-23-26(16)17;1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h6-9H,2-5H2,1H3;3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
InChIKeyTYGJCRSQNQIFIZ-UHFFFAOYSA-N
MW724.19 g/mol
LogP5.89
Rot. Bonds4

About 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (PubChem CID 11285564) has the molecular formula C29H29ClF3N9O4S2 and a molecular weight of 724.19 g/mol. Its IUPAC name is 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Name5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
PubChem CID11285564
Molecular FormulaC29H29ClF3N9O4S2
Molecular Weight724.19 g/mol
Exact Mass723.14
IUPAC Name5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCC1CCN(c2c(-c3c(F)cc(F)cc3F)c(Cl)nc3ncnn23)CC1.COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
InChIInChI=1S/C17H15ClF3N5.C12H14N4O4S2/c1-9-2-4-25(5-3-9)16-14(13-11(20)6-10(19)7-12(13)21)15(18)24-17-22-8-23-26(16)17;1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h6-9H,2-5H2,1H3;3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
InChIKeyTYGJCRSQNQIFIZ-UHFFFAOYSA-N
XLogP5.89
TPSA147.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.19
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate
CID 159270611
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 11763747
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide
CID 11527730
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 11657825
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide;5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 11542152
7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166799903
5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 87861539
6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
CID 131737781
5-chloro-N-cyclopropyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 162646186
5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 143728677
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 89221608
7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 10134357

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (CID 11285564) is 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is CC1CCN(c2c(-c3c(F)cc(F)cc3F)c(Cl)nc3ncnn23)CC1.COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC.
What is the InChIKey of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is TYGJCRSQNQIFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5.C12H14N4O4S2/c1-9-2-4-25(5-3-9)16-14(13-11(20)6-10(19)7-12(13)21)15(18)24-17-22-8-23-26(16)17;1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h6-9H,2-5H2,1H3;3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22).
What are the key properties of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 724.19 g/mol, XLogP of 5.89, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 11285564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).