(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H22FN5OS — CID 136762442

IUPAC(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C26H22FN5OS/c1-17-22(24(33)29-21-10-6-3-7-11-21)23(19-12-14-20(27)15-13-19)32-25(28-17)30-26(31-32)34-16-18-8-4-2-5-9-18/h2-15,23H,16H2,1H3,(H,29,33)(H,28,30,31)/t23-/m0/s1
InChIKeyHDWZYXCVKLNAKV-QHCPKHFHSA-N
MW471.56 g/mol
LogP5.64
Rot. Bonds6

About (7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136762442) has the molecular formula C26H22FN5OS and a molecular weight of 471.56 g/mol. Its IUPAC name is (7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136762442
Molecular FormulaC26H22FN5OS
Molecular Weight471.56 g/mol
Exact Mass471.15
IUPAC Name(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C26H22FN5OS/c1-17-22(24(33)29-21-10-6-3-7-11-21)23(19-12-14-20(27)15-13-19)32-25(28-17)30-26(31-32)34-16-18-8-4-2-5-9-18/h2-15,23H,16H2,1H3,(H,29,33)(H,28,30,31)/t23-/m0/s1
InChIKeyHDWZYXCVKLNAKV-QHCPKHFHSA-N
XLogP5.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761675
2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610657
(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136774250
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610760
7-(4-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135876680
(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2154047
N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3449443
(7R)-2-benzylsulfanyl-7-(4-chlorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883080
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610784
(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136774249
N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572578
7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792528

Frequently Asked Questions

What is the IUPAC name of (7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136762442) is (7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of (7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HDWZYXCVKLNAKV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22FN5OS/c1-17-22(24(33)29-21-10-6-3-7-11-21)23(19-12-14-20(27)15-13-19)32-25(28-17)30-26(31-32)34-16-18-8-4-2-5-9-18/h2-15,23H,16H2,1H3,(H,29,33)(H,28,30,31)/t23-/m0/s1.
What are the key properties of (7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136762442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).