2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H22N6OS — CID 2948388

IUPAC2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C25H22N6OS/c1-17-21(23(32)28-20-10-6-3-7-11-20)22(19-12-14-26-15-13-19)31-24(27-17)29-25(30-31)33-16-18-8-4-2-5-9-18/h2-15,22H,16H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyUQQOSJKYRWMHLQ-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.89
Rot. Bonds6

About 2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2948388) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2948388
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C25H22N6OS/c1-17-21(23(32)28-20-10-6-3-7-11-20)22(19-12-14-26-15-13-19)31-24(27-17)29-25(30-31)33-16-18-8-4-2-5-9-18/h2-15,22H,16H2,1H3,(H,28,32)(H,27,29,30)
InChIKeyUQQOSJKYRWMHLQ-UHFFFAOYSA-N
XLogP4.89
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2948388) is 2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of 2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UQQOSJKYRWMHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c1-17-21(23(32)28-20-10-6-3-7-11-20)22(19-12-14-26-15-13-19)31-24(27-17)29-25(30-31)33-16-18-8-4-2-5-9-18/h2-15,22H,16H2,1H3,(H,28,32)(H,27,29,30).
What are the key properties of 2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2948388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).