N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H14ClN5OS — CID 7675538

IUPACN-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H14ClN5OS/c1-9(2)20-8-17-19-14(20)22-7-13(21)18-11-4-3-10(6-16)12(15)5-11/h3-5,8-9H,7H2,1-2H3,(H,18,21)
InChIKeyZDKXYLOHQRGOHB-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.11
Rot. Bonds5

About N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7675538) has the molecular formula C14H14ClN5OS and a molecular weight of 335.82 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7675538
Molecular FormulaC14H14ClN5OS
Molecular Weight335.82 g/mol
Exact Mass335.06
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H14ClN5OS/c1-9(2)20-8-17-19-14(20)22-7-13(21)18-11-4-3-10(6-16)12(15)5-11/h3-5,8-9H,7H2,1-2H3,(H,18,21)
InChIKeyZDKXYLOHQRGOHB-UHFFFAOYSA-N
XLogP3.11
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352480
N-(3-chloro-4-cyanophenyl)-2-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 138994359
N-(4-iodophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819087
N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4797863
N-(3-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675745
N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46569372
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2470660
N-(3-chloro-4-cyanophenyl)-2-(1-propylimidazol-2-yl)sulfanylacetamide
CID 25372320
N-(3-chloro-4-cyanophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363022
N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417290
N-dibenzofuran-2-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8569408

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7675538) is N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)n1cnnc1SCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZDKXYLOHQRGOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5OS/c1-9(2)20-8-17-19-14(20)22-7-13(21)18-11-4-3-10(6-16)12(15)5-11/h3-5,8-9H,7H2,1-2H3,(H,18,21).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 335.82 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7675538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).