N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C19H18N6OS — CID 55523782

IUPACN-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C19H18N6OS/c1-12-3-2-4-13(9-12)18-23-24-19(27)25(18)8-7-17(26)21-15-5-6-16-14(10-15)11-20-22-16/h2-6,9-11H,7-8H2,1H3,(H,20,22)(H,21,26)(H,24,27)
InChIKeyZAYORNBCFSCEJL-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.82
Rot. Bonds5

About N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 55523782) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID55523782
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC NameN-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C19H18N6OS/c1-12-3-2-4-13(9-12)18-23-24-19(27)25(18)8-7-17(26)21-15-5-6-16-14(10-15)11-20-22-16/h2-6,9-11H,7-8H2,1H3,(H,20,22)(H,21,26)(H,24,27)
InChIKeyZAYORNBCFSCEJL-UHFFFAOYSA-N
XLogP3.82
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17394622
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3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
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N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46598314
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 55518557
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide
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N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297
N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46651797
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
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N-(6-methylheptan-2-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 55523782) is N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc3[nH]ncc3c2)c1.
What is the InChIKey of N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is ZAYORNBCFSCEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-12-3-2-4-13(9-12)18-23-24-19(27)25(18)8-7-17(26)21-15-5-6-16-14(10-15)11-20-22-16/h2-6,9-11H,7-8H2,1H3,(H,20,22)(H,21,26)(H,24,27).
What are the key properties of N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 378.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55523782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).