(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C15H14ClN5O2S — CID 8889944

IUPAC(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H14ClN5O2S/c1-8(24-15-20-19-14(23)21(15)11-4-5-11)13(22)18-10-3-2-9(7-17)12(16)6-10/h2-3,6,8,11H,4-5H2,1H3,(H,18,22)(H,19,23)/t8-/m1/s1
InChIKeyDYDQBHDFYYKIRO-MRVPVSSYSA-N
MW363.83 g/mol
LogP2.55
Rot. Bonds5

About (2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8889944) has the molecular formula C15H14ClN5O2S and a molecular weight of 363.83 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8889944
Molecular FormulaC15H14ClN5O2S
Molecular Weight363.83 g/mol
Exact Mass363.06
IUPAC Name(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H14ClN5O2S/c1-8(24-15-20-19-14(23)21(15)11-4-5-11)13(22)18-10-3-2-9(7-17)12(16)6-10/h2-3,6,8,11H,4-5H2,1H3,(H,18,22)(H,19,23)/t8-/m1/s1
InChIKeyDYDQBHDFYYKIRO-MRVPVSSYSA-N
XLogP2.55
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 24500003
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CID 17416630
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 9347127
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42116808
N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 40749440
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 18273679
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 40749089
N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600609
N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 24520288
(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27144173
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide
CID 17412393
N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78655209

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8889944) is (2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is DYDQBHDFYYKIRO-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H14ClN5O2S/c1-8(24-15-20-19-14(23)21(15)11-4-5-11)13(22)18-10-3-2-9(7-17)12(16)6-10/h2-3,6,8,11H,4-5H2,1H3,(H,18,22)(H,19,23)/t8-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 363.83 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8889944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).