2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C19H17ClN6OS — CID 3238929

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C19H17ClN6OS/c1-11-15(17(21)27)16(12-6-4-8-22-9-12)26-18(23-11)24-19(25-26)28-10-13-5-2-3-7-14(13)20/h2-9,16H,10H2,1H3,(H2,21,27)(H,23,24,25)
InChIKeyWFYYBKGVBQXLER-UHFFFAOYSA-N
MW412.91 g/mol
LogP3.39
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3238929) has the molecular formula C19H17ClN6OS and a molecular weight of 412.91 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3238929
Molecular FormulaC19H17ClN6OS
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C19H17ClN6OS/c1-11-15(17(21)27)16(12-6-4-8-22-9-12)26-18(23-11)24-19(25-26)28-10-13-5-2-3-7-14(13)20/h2-9,16H,10H2,1H3,(H2,21,27)(H,23,24,25)
InChIKeyWFYYBKGVBQXLER-UHFFFAOYSA-N
XLogP3.39
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3238929) is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WFYYBKGVBQXLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6OS/c1-11-15(17(21)27)16(12-6-4-8-22-9-12)26-18(23-11)24-19(25-26)28-10-13-5-2-3-7-14(13)20/h2-9,16H,10H2,1H3,(H2,21,27)(H,23,24,25).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 412.91 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3238929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).