4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide

C12H13N5O3S — CID 877714

IUPAC4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N5O3S/c1-20-9-4-2-8(3-5-9)11(19)16-15-10(18)6-21-12-13-7-14-17-12/h2-5,7H,6H2,1H3,(H,15,18)(H,16,19)(H,13,14,17)
InChIKeyNQTHRDLBQNPRLN-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.37
Rot. Bonds5

About 4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide

4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide (PubChem CID 877714) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide
PubChem CID877714
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N5O3S/c1-20-9-4-2-8(3-5-9)11(19)16-15-10(18)6-21-12-13-7-14-17-12/h2-5,7H,6H2,1H3,(H,15,18)(H,16,19)(H,13,14,17)
InChIKeyNQTHRDLBQNPRLN-UHFFFAOYSA-N
XLogP0.37
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.37
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-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide?
The IUPAC name of 4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide (CID 877714) is 4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide?
The canonical SMILES for 4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide?
The InChIKey is NQTHRDLBQNPRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-20-9-4-2-8(3-5-9)11(19)16-15-10(18)6-21-12-13-7-14-17-12/h2-5,7H,6H2,1H3,(H,15,18)(H,16,19)(H,13,14,17).
What are the key properties of 4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide?
4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide has a molecular weight of 307.34 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide is sourced from PubChem (CID 877714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).