(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone

C15H16N4OS — CID 155808007

IUPAC(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone
SMILESCCCCn1c(C(=O)c2c[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C15H16N4OS/c1-2-3-8-19-14(17-18-15(19)21)13(20)11-9-16-12-7-5-4-6-10(11)12/h4-7,9,16H,2-3,8H2,1H3,(H,18,21)
InChIKeyASMUVCPZJCTGQC-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.45
Rot. Bonds5

About (4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone

(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone (PubChem CID 155808007) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is (4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone.

Molecular Properties

Compound Name(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone
PubChem CID155808007
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone
SMILESCCCCn1c(C(=O)c2c[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C15H16N4OS/c1-2-3-8-19-14(17-18-15(19)21)13(20)11-9-16-12-7-5-4-6-10(11)12/h4-7,9,16H,2-3,8H2,1H3,(H,18,21)
InChIKeyASMUVCPZJCTGQC-UHFFFAOYSA-N
XLogP3.45
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.45
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

1H-indol-3-yl-[4-(4-nitrophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methanone
CID 155806420
N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 56562425
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 49206011
[3-(ethoxymethyl)-2-(1H-indole-3-carbonyl)imidazol-4-yl]-pyridin-3-ylmethanone
CID 23249662
(E)-1-(1H-indol-3-yl)non-2-en-1-one
CID 22400476
(E)-1-(1H-indol-3-yl)dec-2-en-1-one
CID 22400542
N'-pentanoyl-1H-indole-3-carbohydrazide
CID 134008164
diethyl (E)-2-hydroxy-3-(1H-indol-3-yl)but-2-enedioate
CID 177467670
1H-indol-3-yl-(6-phenyl-2-pyridinyl)methanone
CID 139561362
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931

Frequently Asked Questions

What is the IUPAC name of (4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone?
The IUPAC name of (4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone (CID 155808007) is (4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone.
What is the SMILES notation for (4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone?
The canonical SMILES for (4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone is CCCCn1c(C(=O)c2c[nH]c3ccccc23)n[nH]c1=S.
What is the InChIKey of (4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone?
The InChIKey is ASMUVCPZJCTGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-2-3-8-19-14(17-18-15(19)21)13(20)11-9-16-12-7-5-4-6-10(11)12/h4-7,9,16H,2-3,8H2,1H3,(H,18,21).
What are the key properties of (4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone?
(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone has a molecular weight of 300.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-(1H-indol-3-yl)methanone is sourced from PubChem (CID 155808007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).