2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide

C21H20ClN7OS — CID 4752433

IUPAC2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESC=CCn1c(Cn2nnc3ccccc32)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S
InChIInChI=1S/C21H20ClN7OS/c1-3-11-27-19(12-28-18-10-5-4-8-17(18)24-26-28)25-29(21(27)31)13-20(30)23-16-9-6-7-15(22)14(16)2/h3-10H,1,11-13H2,2H3,(H,23,30)
InChIKeyKFCPYQLYVHJSSK-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.99
Rot. Bonds7

About 2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide

2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 4752433) has the molecular formula C21H20ClN7OS and a molecular weight of 453.96 g/mol. Its IUPAC name is 2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID4752433
Molecular FormulaC21H20ClN7OS
Molecular Weight453.96 g/mol
Exact Mass453.11
IUPAC Name2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESC=CCn1c(Cn2nnc3ccccc32)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S
InChIInChI=1S/C21H20ClN7OS/c1-3-11-27-19(12-28-18-10-5-4-8-17(18)24-26-28)25-29(21(27)31)13-20(30)23-16-9-6-7-15(22)14(16)2/h3-10H,1,11-13H2,2H3,(H,23,30)
InChIKeyKFCPYQLYVHJSSK-UHFFFAOYSA-N
XLogP3.99
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4752272
2-[3-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-phenylethanone
CID 4751038
N-(3-chloro-2-methylphenyl)-2-(3-methylindazol-1-yl)acetamide
CID 22509830
2-[3-[(3-chloroanilino)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4752274
N-(3-chloro-2-methylphenyl)-2-indazol-1-ylacetamide
CID 20885235
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1165927
N-(3-chloro-2-methylphenyl)-2-(4-chloro-5-methylpyrazol-1-yl)acetamide
CID 19520530
3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 28694900
3-[[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 47073723
2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 4752705
N-(2,6-dimethylphenyl)-2-[3-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
CID 4752415
2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 53097803

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide (CID 4752433) is 2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide is C=CCn1c(Cn2nnc3ccccc32)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S.
What is the InChIKey of 2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is KFCPYQLYVHJSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7OS/c1-3-11-27-19(12-28-18-10-5-4-8-17(18)24-26-28)25-29(21(27)31)13-20(30)23-16-9-6-7-15(22)14(16)2/h3-10H,1,11-13H2,2H3,(H,23,30).
What are the key properties of 2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide?
2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 453.96 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 4752433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).