N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide

C19H19N5O2S — CID 51274661

IUPACN'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H19N5O2S/c1-13-7-9-14(10-8-13)17-21-23-19(27)24(17)12-11-16(25)20-22-18(26)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,20,25)(H,22,26)(H,23,27)
InChIKeyDPXKHEPABKTOJK-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.77
Rot. Bonds5

About N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide

N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide (PubChem CID 51274661) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
PubChem CID51274661
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC NameN'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H19N5O2S/c1-13-7-9-14(10-8-13)17-21-23-19(27)24(17)12-11-16(25)20-22-18(26)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,20,25)(H,22,26)(H,23,27)
InChIKeyDPXKHEPABKTOJK-UHFFFAOYSA-N
XLogP2.77
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
N'-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-ethylbenzohydrazide
CID 55454898
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
5-(4-fluorophenyl)-N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
CID 24554183
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-4-propan-2-yloxybenzohydrazide
CID 24539242
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide
CID 35035254
N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide
CID 26121509
N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]-1-methylindole-3-carbohydrazide
CID 24554218
2-fluoro-N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 34263991
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25487524
5-(4-fluorophenyl)-N'-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]thiophene-2-carbohydrazide
CID 24554181

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide?
The IUPAC name of N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide (CID 51274661) is N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide.
What is the SMILES notation for N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide?
The canonical SMILES for N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide?
The InChIKey is DPXKHEPABKTOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-13-7-9-14(10-8-13)17-21-23-19(27)24(17)12-11-16(25)20-22-18(26)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,20,25)(H,22,26)(H,23,27).
What are the key properties of N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide?
N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide has a molecular weight of 381.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide is sourced from PubChem (CID 51274661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).