N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide

C22H24N4O3S — CID 86881708

IUPACN-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCCS(=O)(=O)Cc1ccccc1)c1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C22H24N4O3S/c27-22(23-14-7-15-30(28,29)16-17-8-3-1-4-9-17)20-24-21(18-12-13-18)26(25-20)19-10-5-2-6-11-19/h1-6,8-11,18H,7,12-16H2,(H,23,27)
InChIKeyKSUNWPNABJSEJJ-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.88
Rot. Bonds9

About N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide

N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 86881708) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID86881708
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(NCCCS(=O)(=O)Cc1ccccc1)c1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C22H24N4O3S/c27-22(23-14-7-15-30(28,29)16-17-8-3-1-4-9-17)20-24-21(18-12-13-18)26(25-20)19-10-5-2-6-11-19/h1-6,8-11,18H,7,12-16H2,(H,23,27)
InChIKeyKSUNWPNABJSEJJ-UHFFFAOYSA-N
XLogP2.88
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-N-[3-[(4-methoxyphenyl)methoxy]propyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86883578
5-cyclopropyl-N-[(1-hydroxycyclopentyl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 111332085
N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 87017202
5-cyclopropyl-1-phenyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 86940781
5-cyclopropyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881682
5-cyclopropyl-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 86881454
N-(3-benzylsulfonylpropyl)-2-methylbenzamide
CID 47055994
5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 95159383
N-[4-(cyanomethyl)phenyl]-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 56823295
5-cyclopropyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881405
4-(3-benzylsulfonylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672800
5-benzyl-1-phenyl-N-(3-phenylpropyl)-1,2,4-triazole-3-carboxamide
CID 42692840

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide (CID 86881708) is N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide is O=C(NCCCS(=O)(=O)Cc1ccccc1)c1nc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is KSUNWPNABJSEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-22(23-14-7-15-30(28,29)16-17-8-3-1-4-9-17)20-24-21(18-12-13-18)26(25-20)19-10-5-2-6-11-19/h1-6,8-11,18H,7,12-16H2,(H,23,27).
What are the key properties of N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide?
N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86881708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).