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

C14H14ClN5OS — CID 24600609

IUPACN-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCc1nc(SC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H14ClN5OS/c1-3-12-18-14(20-19-12)22-8(2)13(21)17-10-5-4-9(7-16)11(15)6-10/h4-6,8H,3H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyDVPYONRBSWQLEO-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.01
Rot. Bonds5

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

N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 24600609) has the molecular formula C14H14ClN5OS and a molecular weight of 335.82 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID24600609
Molecular FormulaC14H14ClN5OS
Molecular Weight335.82 g/mol
Exact Mass335.06
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCc1nc(SC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H14ClN5OS/c1-3-12-18-14(20-19-12)22-8(2)13(21)17-10-5-4-9(7-16)11(15)6-10/h4-6,8H,3H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyDVPYONRBSWQLEO-UHFFFAOYSA-N
XLogP3.01
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42116808
N-(3-chloro-4-cyanophenyl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16620312
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 51318086
N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318031
(2R)-N-(3-chloro-4-cyanophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27144173
N-(3-chloro-4-cyanophenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16604357
(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121877
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8889944
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 24584510
N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78655209
(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40799088
N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 24520288

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 24600609) is N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCc1nc(SC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)n[nH]1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is DVPYONRBSWQLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5OS/c1-3-12-18-14(20-19-12)22-8(2)13(21)17-10-5-4-9(7-16)11(15)6-10/h4-6,8H,3H2,1-2H3,(H,17,21)(H,18,19,20).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 335.82 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 24600609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).