N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C18H16ClN5OS — CID 135410525

IUPACN-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cc(Cl)ccc2C)C(c2cccs2)n2ncnc2N1
InChIInChI=1S/C18H16ClN5OS/c1-10-5-6-12(19)8-13(10)23-17(25)15-11(2)22-18-20-9-21-24(18)16(15)14-4-3-7-26-14/h3-9,16H,1-2H3,(H,23,25)(H,20,21,22)
InChIKeyQKKMMSNGSKMOEA-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.23
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135410525) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135410525
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC NameN-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cc(Cl)ccc2C)C(c2cccs2)n2ncnc2N1
InChIInChI=1S/C18H16ClN5OS/c1-10-5-6-12(19)8-13(10)23-17(25)15-11(2)22-18-20-9-21-24(18)16(15)14-4-3-7-26-14/h3-9,16H,1-2H3,(H,23,25)(H,20,21,22)
InChIKeyQKKMMSNGSKMOEA-UHFFFAOYSA-N
XLogP4.23
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376976
2-{[(2-Chlorophenyl)methyl]sulfanyl}-N-(2,4-dimethylphenyl)-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416481
N-benzyl-5-methyl-7-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666727
5-methyl-N-phenyl-7-(2-thienyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792501
5-methyl-7-(3-methyl-2-thienyl)-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792593
2-(Benzylsulfanyl)-5-methyl-N-(2-methylphenyl)-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4081869
N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410515
2-(benzylsulfanyl)-5-methyl-N-phenyl-7-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3473863
2-{[(2-Fluorophenyl)methyl]sulfanyl}-5-methyl-N-phenyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4286321
N-(2,4-Dimethylphenyl)-5-methyl-7-(3-methylthiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135410490
N-(5-chloro-2-methylphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410516
N-(4-chlorophenyl)-5-methyl-7-thien-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3243686

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135410525) is N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cc(Cl)ccc2C)C(c2cccs2)n2ncnc2N1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is QKKMMSNGSKMOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c1-10-5-6-12(19)8-13(10)23-17(25)15-11(2)22-18-20-9-21-24(18)16(15)14-4-3-7-26-14/h3-9,16H,1-2H3,(H,23,25)(H,20,21,22).
What are the key properties of N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 385.88 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135410525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).