4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

C13H15N5O2S — CID 63579962

IUPAC4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C13H15N5O2S/c14-15-11(19)9-3-1-8(2-4-9)7-21-13-17-16-12(20)18(13)10-5-6-10/h1-4,10H,5-7,14H2,(H,15,19)(H,16,20)
InChIKeyUGNPZAUDJQOOBP-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.80
Rot. Bonds5

About 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (PubChem CID 63579962) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
PubChem CID63579962
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
SMILESNNC(=O)c1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C13H15N5O2S/c14-15-11(19)9-3-1-8(2-4-9)7-21-13-17-16-12(20)18(13)10-5-6-10/h1-4,10H,5-7,14H2,(H,15,19)(H,16,20)
InChIKeyUGNPZAUDJQOOBP-UHFFFAOYSA-N
XLogP0.80
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884425
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63580153
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698661
3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115558378
3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884774
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883081
4-cyclopropyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9347226
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889899
3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9347231
4-cyclopropyl-3-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 17447971
ethyl N-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 40749028

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The IUPAC name of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide (CID 63579962) is 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide.
What is the SMILES notation for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The canonical SMILES for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is NNC(=O)c1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1.
What is the InChIKey of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
The InChIKey is UGNPZAUDJQOOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c14-15-11(19)9-3-1-8(2-4-9)7-21-13-17-16-12(20)18(13)10-5-6-10/h1-4,10H,5-7,14H2,(H,15,19)(H,16,20).
What are the key properties of 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide?
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide has a molecular weight of 305.36 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide is sourced from PubChem (CID 63579962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).