2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide

C21H22ClN5OS — CID 78863648

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C21H22ClN5OS/c1-26(12-16-7-10-18(22)23-11-16)19(28)14-29-21-25-24-20(17-8-9-17)27(21)13-15-5-3-2-4-6-15/h2-7,10-11,17H,8-9,12-14H2,1H3
InChIKeyFGGGYMOPNYIULE-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.00
Rot. Bonds8

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide (PubChem CID 78863648) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide
PubChem CID78863648
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C21H22ClN5OS/c1-26(12-16-7-10-18(22)23-11-16)19(28)14-29-21-25-24-20(17-8-9-17)27(21)13-15-5-3-2-4-6-15/h2-7,10-11,17H,8-9,12-14H2,1H3
InChIKeyFGGGYMOPNYIULE-UHFFFAOYSA-N
XLogP4.00
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide with MolForge

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Related Compounds

2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N,N-dimethylacetamide
CID 17477978
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-bromophenyl)methyl]-N-methylacetamide
CID 30475733
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
3-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]propanoic acid
CID 120516768
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31100069
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7989191
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 9142166
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 40681597
ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3168297
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 55321162
N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 8649354

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide (CID 78863648) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide is CN(Cc1ccc(Cl)nc1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide?
The InChIKey is FGGGYMOPNYIULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-26(12-16-7-10-18(22)23-11-16)19(28)14-29-21-25-24-20(17-8-9-17)27(21)13-15-5-3-2-4-6-15/h2-7,10-11,17H,8-9,12-14H2,1H3.
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide has a molecular weight of 427.96 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide is sourced from PubChem (CID 78863648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).