(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H16N4OS — CID 2601397

IUPAC(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(N)=O
InChIInChI=1S/C17H16N4OS/c1-12(15(18)22)23-17-20-19-16(13-8-4-2-5-9-13)21(17)14-10-6-3-7-11-14/h2-12H,1H3,(H2,18,22)/t12-/m0/s1
InChIKeyXFHLBHVKADHXGM-LBPRGKRZSA-N
MW324.41 g/mol
LogP2.90
Rot. Bonds5

About (2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2601397) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2601397
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(N)=O
InChIInChI=1S/C17H16N4OS/c1-12(15(18)22)23-17-20-19-16(13-8-4-2-5-9-13)21(17)14-10-6-3-7-11-14/h2-12H,1H3,(H2,18,22)/t12-/m0/s1
InChIKeyXFHLBHVKADHXGM-LBPRGKRZSA-N
XLogP2.90
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578222
(2R)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2488106
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623022
2-[[5-(4-chlorophenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4879261
(2S)-N-cyclopropyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40659784
methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 40621837
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2614209
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
diethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanedioate
CID 134066812
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2601397) is (2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XFHLBHVKADHXGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12(15(18)22)23-17-20-19-16(13-8-4-2-5-9-13)21(17)14-10-6-3-7-11-14/h2-12H,1H3,(H2,18,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 324.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2601397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).