7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H20ClN5O2S — CID 135419092

IUPAC7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccccc1Cl
InChIInChI=1S/C21H20ClN5O2S/c1-12-17(19(28)24-15-10-6-7-11-16(15)29-2)18(13-8-4-5-9-14(13)22)27-20(23-12)25-21(26-27)30-3/h4-11,18H,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyHOHKXBLPPGCBCJ-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.59
Rot. Bonds5

About 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419092) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135419092
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccccc1Cl
InChIInChI=1S/C21H20ClN5O2S/c1-12-17(19(28)24-15-10-6-7-11-16(15)29-2)18(13-8-4-5-9-14(13)22)27-20(23-12)25-21(26-27)30-3/h4-11,18H,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyHOHKXBLPPGCBCJ-UHFFFAOYSA-N
XLogP4.59
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2,7-bis(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847509
7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135824832
7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847500
(7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761810
(7R)-7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135935611
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136709174
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135830531
(7R)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136880289
(7R)-7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181406
2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135581231
7-(2,3-dimethoxyphenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135652135
2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610698

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419092) is 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccccc1Cl.
What is the InChIKey of 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HOHKXBLPPGCBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-12-17(19(28)24-15-10-6-7-11-16(15)29-2)18(13-8-4-5-9-14(13)22)27-20(23-12)25-21(26-27)30-3/h4-11,18H,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).