(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide

C15H16N4O2S — CID 99123445

IUPAC(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)[C@H]1COc2ccccc21
InChIInChI=1S/C15H16N4O2S/c20-14(11-8-21-12-4-2-1-3-10(11)12)16-7-13-17-18-15(22)19(13)9-5-6-9/h1-4,9,11H,5-8H2,(H,16,20)(H,18,22)/t11-/m0/s1
InChIKeyGBAMRJHLZHTZHK-NSHDSACASA-N
MW316.39 g/mol
LogP2.07
Rot. Bonds4

About (3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide

(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 99123445) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is (3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID99123445
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)[C@H]1COc2ccccc21
InChIInChI=1S/C15H16N4O2S/c20-14(11-8-21-12-4-2-1-3-10(11)12)16-7-13-17-18-15(22)19(13)9-5-6-9/h1-4,9,11H,5-8H2,(H,16,20)(H,18,22)/t11-/m0/s1
InChIKeyGBAMRJHLZHTZHK-NSHDSACASA-N
XLogP2.07
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
CID 99697012
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 86902258
(1'S,4R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 99812307
1-(benzenesulfonyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 56546734
N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 114313112
N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 56546926
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxamide
CID 56578467
(3R)-N-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 96539026
2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide
CID 56578117
N-(2-amino-2-hydroxyiminoethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020893
N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 114313869
5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
CID 56576475

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 99123445) is (3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)[C@H]1COc2ccccc21.
What is the InChIKey of (3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is GBAMRJHLZHTZHK-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N4O2S/c20-14(11-8-21-12-4-2-1-3-10(11)12)16-7-13-17-18-15(22)19(13)9-5-6-9/h1-4,9,11H,5-8H2,(H,16,20)(H,18,22)/t11-/m0/s1.
What are the key properties of (3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 316.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 99123445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).