3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid

C10H7ClN4O4S — CID 107191510

IUPAC3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
SMILESCn1cnnc1Sc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H7ClN4O4S/c1-14-4-12-13-10(14)20-8-6(9(16)17)2-5(15(18)19)3-7(8)11/h2-4H,1H3,(H,16,17)
InChIKeyODUPMDVSNZXZJW-UHFFFAOYSA-N
MW314.71 g/mol
LogP2.23
Rot. Bonds4

About 3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid

3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid (PubChem CID 107191510) has the molecular formula C10H7ClN4O4S and a molecular weight of 314.71 g/mol. Its IUPAC name is 3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
PubChem CID107191510
Molecular FormulaC10H7ClN4O4S
Molecular Weight314.71 g/mol
Exact Mass313.99
IUPAC Name3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
SMILESCn1cnnc1Sc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H7ClN4O4S/c1-14-4-12-13-10(14)20-8-6(9(16)17)2-5(15(18)19)3-7(8)11/h2-4H,1H3,(H,16,17)
InChIKeyODUPMDVSNZXZJW-UHFFFAOYSA-N
XLogP2.23
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.71
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198453
3-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191648
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191646
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107191488
3-methyl-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoic acid
CID 170761196
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
3-chloro-2-cyclopentylsulfanyl-5-nitrobenzoic acid
CID 107191608
3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
CID 107191557
4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid
CID 83184785
8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 66487932
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid (CID 107191510) is 3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid is Cn1cnnc1Sc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid?
The InChIKey is ODUPMDVSNZXZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O4S/c1-14-4-12-13-10(14)20-8-6(9(16)17)2-5(15(18)19)3-7(8)11/h2-4H,1H3,(H,16,17).
What are the key properties of 3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid?
3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid has a molecular weight of 314.71 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid is sourced from PubChem (CID 107191510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).