(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H16N6OS — CID 2649982

IUPAC(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H16N6OS/c1-12(17(25)21-15-6-4-3-5-14(15)11-19)26-18-23-22-16(24(18)2)13-7-9-20-10-8-13/h3-10,12H,1-2H3,(H,21,25)/t12-/m0/s1
InChIKeySBFOWVWVNKCESS-LBPRGKRZSA-N
MW364.43 g/mol
LogP2.87
Rot. Bonds5

About (2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2649982) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is (2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2649982
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H16N6OS/c1-12(17(25)21-15-6-4-3-5-14(15)11-19)26-18-23-22-16(24(18)2)13-7-9-20-10-8-13/h3-10,12H,1-2H3,(H,21,25)/t12-/m0/s1
InChIKeySBFOWVWVNKCESS-LBPRGKRZSA-N
XLogP2.87
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 2504503
(2S)-N-(2-cyanophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7681868
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7895190
(2R)-N-(2-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816599
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895179
(2R)-N-(4-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895184
(2S)-N-carbamoyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2090903
(2S)-N-(4-acetamidophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7894944
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7895210
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 112781755
(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2565547
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41165846

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2649982) is (2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of (2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is SBFOWVWVNKCESS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-12(17(25)21-15-6-4-3-5-14(15)11-19)26-18-23-22-16(24(18)2)13-7-9-20-10-8-13/h3-10,12H,1-2H3,(H,21,25)/t12-/m0/s1.
What are the key properties of (2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 364.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2649982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).