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

C26H23ClN6OS — CID 4066971

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2ccncc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C26H23ClN6OS/c1-16-7-3-6-10-21(16)30-24(34)22-17(2)29-25-31-26(35-15-19-8-4-5-9-20(19)27)32-33(25)23(22)18-11-13-28-14-12-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyAOJZWEQDQUMIRD-UHFFFAOYSA-N
MW503.03 g/mol
LogP5.85
Rot. Bonds6

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4066971) has the molecular formula C26H23ClN6OS and a molecular weight of 503.03 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4066971
Molecular FormulaC26H23ClN6OS
Molecular Weight503.03 g/mol
Exact Mass502.13
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2ccncc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C26H23ClN6OS/c1-16-7-3-6-10-21(16)30-24(34)22-17(2)29-25-31-26(35-15-19-8-4-5-9-20(19)27)32-33(25)23(22)18-11-13-28-14-12-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyAOJZWEQDQUMIRD-UHFFFAOYSA-N
XLogP5.85
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4066971) is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-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-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccncc2)n2nc(SCc3ccccc3Cl)nc2N1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is AOJZWEQDQUMIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6OS/c1-16-7-3-6-10-21(16)30-24(34)22-17(2)29-25-31-26(35-15-19-8-4-5-9-20(19)27)32-33(25)23(22)18-11-13-28-14-12-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 503.03 g/mol, XLogP of 5.85, 6 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-N-(2-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4066971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).