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

C12H13ClN4OS — CID 852652

IUPAC4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H13ClN4OS/c1-17-10(15-16-12(17)19)6-7-14-11(18)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,14,18)(H,16,19)
InChIKeyWUYQIVRJYDPPGA-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.10
Rot. Bonds4

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

4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 852652) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID852652
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C12H13ClN4OS/c1-17-10(15-16-12(17)19)6-7-14-11(18)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,14,18)(H,16,19)
InChIKeyWUYQIVRJYDPPGA-UHFFFAOYSA-N
XLogP2.10
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(benzylamino)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-(4-chlorophenyl)methanone
CID 899020
N-[1-(4-propyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 3787750
2,4-dichloro-N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2185790
3-methyl-N-[2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 852656
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dichlorobenzamide
CID 4106583
2-chloro-N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7315478
4-chloro-N-[1-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2945201
3-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-(4-chlorobenzyl)-2(1H)-pyridinone
CID 2766629
4-methyl-N-[2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 852654
4-chloro-N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 852653
N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
CID 852655
2-chloro-N-[2-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 852657

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 852652) is 4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is Cn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is WUYQIVRJYDPPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-17-10(15-16-12(17)19)6-7-14-11(18)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,14,18)(H,16,19).
What are the key properties of 4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 296.78 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 852652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).