N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H12ClN5O3S — CID 16587041

IUPACN-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(C2CC2)n1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H12ClN5O3S/c14-9-4-3-8(19(21)22)5-10(9)15-11(20)6-23-13-16-12(17-18-13)7-1-2-7/h3-5,7H,1-2,6H2,(H,15,20)(H,16,17,18)
InChIKeySVCIWLIQFFYCMZ-UHFFFAOYSA-N
MW353.79 g/mol
LogP2.97
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 16587041) has the molecular formula C13H12ClN5O3S and a molecular weight of 353.79 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID16587041
Molecular FormulaC13H12ClN5O3S
Molecular Weight353.79 g/mol
Exact Mass353.03
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(C2CC2)n1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H12ClN5O3S/c14-9-4-3-8(19(21)22)5-10(9)15-11(20)6-23-13-16-12(17-18-13)7-1-2-7/h3-5,7H,1-2,6H2,(H,15,20)(H,16,17,18)
InChIKeySVCIWLIQFFYCMZ-UHFFFAOYSA-N
XLogP2.97
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 16961494
N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410883
N-(2-chloro-5-nitrophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237475
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 16604417
N-(2-chloro-5-nitrophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 3313199
N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587589
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 26071570
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16587073
N-(2-chloro-5-nitrophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2591556
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 24602409
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 16587041) is N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(C2CC2)n1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SVCIWLIQFFYCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O3S/c14-9-4-3-8(19(21)22)5-10(9)15-11(20)6-23-13-16-12(17-18-13)7-1-2-7/h3-5,7H,1-2,6H2,(H,15,20)(H,16,17,18).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 353.79 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 16587041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).