N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide

C16H20N4OS — CID 98955765

IUPACN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide
SMILESCn1c(CNC(=O)C2(c3ccccc3)CCCC2)n[nH]c1=S
InChIInChI=1S/C16H20N4OS/c1-20-13(18-19-15(20)22)11-17-14(21)16(9-5-6-10-16)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,17,21)(H,19,22)
InChIKeyDASYSUUFBJIQBP-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.61
Rot. Bonds4

About N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide

N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide (PubChem CID 98955765) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide
PubChem CID98955765
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide
SMILESCn1c(CNC(=O)C2(c3ccccc3)CCCC2)n[nH]c1=S
InChIInChI=1S/C16H20N4OS/c1-20-13(18-19-15(20)22)11-17-14(21)16(9-5-6-10-16)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,17,21)(H,19,22)
InChIKeyDASYSUUFBJIQBP-UHFFFAOYSA-N
XLogP2.61
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 98956064
1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 56537632
N-ethyl-1-phenylcyclopentane-1-carboxamide
CID 778764
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496
1-phenyl-N-prop-2-ynylcyclopentane-1-carboxamide
CID 3502892
4-[[(1-phenylcyclohexanecarbonyl)amino]methyl]benzoic acid
CID 134561755
N-[(2-methoxyphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 4644139
N-(2,2-dimethylpropyl)-1-phenylcyclohexane-1-carboxamide
CID 110474016
1-phenyl-N-(2-piperazin-1-ylethyl)cyclopentane-1-carboxamide
CID 119448297
1-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 110438262
2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 71912479

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide?
The IUPAC name of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide (CID 98955765) is N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide is Cn1c(CNC(=O)C2(c3ccccc3)CCCC2)n[nH]c1=S.
What is the InChIKey of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide?
The InChIKey is DASYSUUFBJIQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-20-13(18-19-15(20)22)11-17-14(21)16(9-5-6-10-16)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,17,21)(H,19,22).
What are the key properties of N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide?
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 98955765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).