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

C25H21ClN6OS — CID 4695609

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)C(c2ccccc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C25H21ClN6OS/c1-16-21(23(33)29-19-11-7-13-27-14-19)22(17-8-3-2-4-9-17)32-24(28-16)30-25(31-32)34-15-18-10-5-6-12-20(18)26/h2-14,22H,15H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyJNXIABFWJOSCPZ-UHFFFAOYSA-N
MW489.00 g/mol
LogP5.55
Rot. Bonds6

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

2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4695609) has the molecular formula C25H21ClN6OS and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-N-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-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4695609
Molecular FormulaC25H21ClN6OS
Molecular Weight489.00 g/mol
Exact Mass488.12
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)C(c2ccccc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C25H21ClN6OS/c1-16-21(23(33)29-19-11-7-13-27-14-19)22(17-8-3-2-4-9-17)32-24(28-16)30-25(31-32)34-15-18-10-5-6-12-20(18)26/h2-14,22H,15H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyJNXIABFWJOSCPZ-UHFFFAOYSA-N
XLogP5.55
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.55
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-phenyl-N-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-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4695609) is 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-N-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-phenyl-N-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-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)C(c2ccccc2)n2nc(SCc3ccccc3Cl)nc2N1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JNXIABFWJOSCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6OS/c1-16-21(23(33)29-19-11-7-13-27-14-19)22(17-8-3-2-4-9-17)32-24(28-16)30-25(31-32)34-15-18-10-5-6-12-20(18)26/h2-14,22H,15H2,1H3,(H,29,33)(H,28,30,31).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 489.00 g/mol, XLogP of 5.55, 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-7-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4695609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).