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

C18H24N4OS — CID 98956064

IUPAC1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
SMILESCC(C)n1c(CNC(=O)C2(c3ccccc3)CCCC2)n[nH]c1=S
InChIInChI=1S/C18H24N4OS/c1-13(2)22-15(20-21-17(22)24)12-19-16(23)18(10-6-7-11-18)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,19,23)(H,21,24)
InChIKeyHKJCAWSAASQQKU-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.65
Rot. Bonds5

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

1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide (PubChem CID 98956064) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
PubChem CID98956064
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
SMILESCC(C)n1c(CNC(=O)C2(c3ccccc3)CCCC2)n[nH]c1=S
InChIInChI=1S/C18H24N4OS/c1-13(2)22-15(20-21-17(22)24)12-19-16(23)18(10-6-7-11-18)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,19,23)(H,21,24)
InChIKeyHKJCAWSAASQQKU-UHFFFAOYSA-N
XLogP3.65
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.65
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

N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 98955765
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-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
CID 95174172
2-methyl-3-[(1-phenylcyclobutanecarbonyl)amino]propanoic acid
CID 55105160
N-[2-(2-methylpropanoylamino)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 24666491
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-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 79245883
N-[(2-methoxyphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 4644139
N-[(2R)-2-(ethylamino)propyl]-1-phenylcyclopentane-1-carboxamide;hydrochloride
CID 120650550

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide (CID 98956064) is 1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide is CC(C)n1c(CNC(=O)C2(c3ccccc3)CCCC2)n[nH]c1=S.
What is the InChIKey of 1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide?
The InChIKey is HKJCAWSAASQQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13(2)22-15(20-21-17(22)24)12-19-16(23)18(10-6-7-11-18)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,19,23)(H,21,24).
What are the key properties of 1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide?
1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 98956064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).