4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

C17H16N6O2S — CID 1132990

IUPAC4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2n[nH]c(-c3cccnc3)n2)cc1
InChIInChI=1S/C17H16N6O2S/c1-11-4-6-12(7-5-11)16(25)22-20-14(24)10-26-17-19-15(21-23-17)13-3-2-8-18-9-13/h2-9H,10H2,1H3,(H,20,24)(H,22,25)(H,19,21,23)
InChIKeyLNVBEWOYDAFOOV-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.73
Rot. Bonds5

About 4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 1132990) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID1132990
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2n[nH]c(-c3cccnc3)n2)cc1
InChIInChI=1S/C17H16N6O2S/c1-11-4-6-12(7-5-11)16(25)22-20-14(24)10-26-17-19-15(21-23-17)13-3-2-8-18-9-13/h2-9H,10H2,1H3,(H,20,24)(H,22,25)(H,19,21,23)
InChIKeyLNVBEWOYDAFOOV-UHFFFAOYSA-N
XLogP1.73
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.73
H-Bond Donors ≤ 53
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 4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 1132990) is 4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is Cc1ccc(C(=O)NNC(=O)CSc2n[nH]c(-c3cccnc3)n2)cc1.
What is the InChIKey of 4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is LNVBEWOYDAFOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S/c1-11-4-6-12(7-5-11)16(25)22-20-14(24)10-26-17-19-15(21-23-17)13-3-2-8-18-9-13/h2-9H,10H2,1H3,(H,20,24)(H,22,25)(H,19,21,23).
What are the key properties of 4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 368.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1132990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).