N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide

C16H19N5O2S — CID 855582

IUPACN'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)cc1
InChIInChI=1S/C16H19N5O2S/c1-10-3-5-12(6-4-10)15(23)19-17-13(22)9-24-16-20-18-14(21(16)2)11-7-8-11/h3-6,11H,7-9H2,1-2H3,(H,17,22)(H,19,23)
InChIKeyJHSFVUPQKBDQTL-UHFFFAOYSA-N
MW345.43 g/mol
LogP1.55
Rot. Bonds5

About N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide

N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide (PubChem CID 855582) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide
PubChem CID855582
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC NameN'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)cc1
InChIInChI=1S/C16H19N5O2S/c1-10-3-5-12(6-4-10)15(23)19-17-13(22)9-24-16-20-18-14(21(16)2)11-7-8-11/h3-6,11H,7-9H2,1-2H3,(H,17,22)(H,19,23)
InChIKeyJHSFVUPQKBDQTL-UHFFFAOYSA-N
XLogP1.55
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide (CID 855582) is N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)cc1.
What is the InChIKey of N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide?
The InChIKey is JHSFVUPQKBDQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-10-3-5-12(6-4-10)15(23)19-17-13(22)9-24-16-20-18-14(21(16)2)11-7-8-11/h3-6,11H,7-9H2,1-2H3,(H,17,22)(H,19,23).
What are the key properties of N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide?
N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide has a molecular weight of 345.43 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide is sourced from PubChem (CID 855582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).