2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide

C12H13ClN4OS — CID 107029727

IUPAC2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide
SMILESCn1cnnc1CCNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H13ClN4OS/c1-17-7-15-16-11(17)4-5-14-12(18)9-6-8(19)2-3-10(9)13/h2-3,6-7,19H,4-5H2,1H3,(H,14,18)
InChIKeyFSPGENYEIPNLHH-UHFFFAOYSA-N
MW296.78 g/mol
LogP1.73
Rot. Bonds4

About 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide

2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide (PubChem CID 107029727) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide
PubChem CID107029727
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide
SMILESCn1cnnc1CCNC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H13ClN4OS/c1-17-7-15-16-11(17)4-5-14-12(18)9-6-8(19)2-3-10(9)13/h2-3,6-7,19H,4-5H2,1H3,(H,14,18)
InChIKeyFSPGENYEIPNLHH-UHFFFAOYSA-N
XLogP1.73
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 63330503
5,6-dichloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 63330415
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
2-chloro-N-(2-fluoroethyl)-5-sulfanylbenzamide
CID 130505013
4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 63330313
4-hydroxy-3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103956948
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
4-bromo-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103872993
3-fluoro-2-(methylamino)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 63331174
(E)-3-(2-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]but-2-enamide
CID 98520243
2-[(2-chloro-5-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034131
6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 63331341

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide (CID 107029727) is 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide is Cn1cnnc1CCNC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide?
The InChIKey is FSPGENYEIPNLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-17-7-15-16-11(17)4-5-14-12(18)9-6-8(19)2-3-10(9)13/h2-3,6-7,19H,4-5H2,1H3,(H,14,18).
What are the key properties of 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide?
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide has a molecular weight of 296.78 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107029727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).