3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole

C9H7ClN4O2S — CID 56772726

IUPAC3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(Sc2ccc([N+](=O)[O-])cc2Cl)n[nH]1
InChIInChI=1S/C9H7ClN4O2S/c1-5-11-9(13-12-5)17-8-3-2-6(14(15)16)4-7(8)10/h2-4H,1H3,(H,11,12,13)
InChIKeyQXNIAEUSMAJEBO-UHFFFAOYSA-N
MW270.70 g/mol
LogP2.83
Rot. Bonds3

About 3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole

3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole (PubChem CID 56772726) has the molecular formula C9H7ClN4O2S and a molecular weight of 270.70 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole
PubChem CID56772726
Molecular FormulaC9H7ClN4O2S
Molecular Weight270.70 g/mol
Exact Mass270.00
IUPAC Name3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(Sc2ccc([N+](=O)[O-])cc2Cl)n[nH]1
InChIInChI=1S/C9H7ClN4O2S/c1-5-11-9(13-12-5)17-8-3-2-6(14(15)16)4-7(8)10/h2-4H,1H3,(H,11,12,13)
InChIKeyQXNIAEUSMAJEBO-UHFFFAOYSA-N
XLogP2.83
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.70
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
CID 62910796
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate
CID 56772845
N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridine-3-carboxylic acid
CID 114046882
2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
CID 18967602
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 56828521
methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate
CID 67256899
(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 21381290
3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369659

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole (CID 56772726) is 3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole is Cc1nc(Sc2ccc([N+](=O)[O-])cc2Cl)n[nH]1.
What is the InChIKey of 3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole?
The InChIKey is QXNIAEUSMAJEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2S/c1-5-11-9(13-12-5)17-8-3-2-6(14(15)16)4-7(8)10/h2-4H,1H3,(H,11,12,13).
What are the key properties of 3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole?
3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole has a molecular weight of 270.70 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 56772726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).