N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide

C17H14ClN5O3S — CID 27698436

IUPACN'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NNC(=O)c1ccccc1O
InChIInChI=1S/C17H14ClN5O3S/c18-11-7-5-10(6-8-11)15-20-22-17(27)23(15)9-14(25)19-21-16(26)12-3-1-2-4-13(12)24/h1-8,24H,9H2,(H,19,25)(H,21,26)(H,22,27)
InChIKeyPQTPVDYDVNUMRP-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.43
Rot. Bonds4

About N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide

N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide (PubChem CID 27698436) has the molecular formula C17H14ClN5O3S and a molecular weight of 403.85 g/mol. Its IUPAC name is N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide
PubChem CID27698436
Molecular FormulaC17H14ClN5O3S
Molecular Weight403.85 g/mol
Exact Mass403.05
IUPAC NameN'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NNC(=O)c1ccccc1O
InChIInChI=1S/C17H14ClN5O3S/c18-11-7-5-10(6-8-11)15-20-22-17(27)23(15)9-14(25)19-21-16(26)12-3-1-2-4-13(12)24/h1-8,24H,9H2,(H,19,25)(H,21,26)(H,22,27)
InChIKeyPQTPVDYDVNUMRP-UHFFFAOYSA-N
XLogP2.43
TPSA112.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide?
The IUPAC name of N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide (CID 27698436) is N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide.
What is the SMILES notation for N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide?
The canonical SMILES for N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NNC(=O)c1ccccc1O.
What is the InChIKey of N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide?
The InChIKey is PQTPVDYDVNUMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3S/c18-11-7-5-10(6-8-11)15-20-22-17(27)23(15)9-14(25)19-21-16(26)12-3-1-2-4-13(12)24/h1-8,24H,9H2,(H,19,25)(H,21,26)(H,22,27).
What are the key properties of N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide?
N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide has a molecular weight of 403.85 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 27698436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).