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

C17H21N5O2S — CID 1460483

IUPACN'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C1CC1
InChIInChI=1S/C17H21N5O2S/c1-3-22-15(12-8-9-12)19-21-17(22)25-10-14(23)18-20-16(24)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3,(H,18,23)(H,20,24)
InChIKeyVBFJWDXQFVDXGX-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.04
Rot. Bonds6

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

N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide (PubChem CID 1460483) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide
PubChem CID1460483
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C1CC1
InChIInChI=1S/C17H21N5O2S/c1-3-22-15(12-8-9-12)19-21-17(22)25-10-14(23)18-20-16(24)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3,(H,18,23)(H,20,24)
InChIKeyVBFJWDXQFVDXGX-UHFFFAOYSA-N
XLogP2.04
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.04
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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Related Compounds

N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
3-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855092
4-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855581
4-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855582
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
3-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 3217135
Benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 3217162
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119
N-[[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]-N-methylacetamide
CID 9360307
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
CID 997270
4-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 2946605
N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 4299543

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide (CID 1460483) is N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide is CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C1CC1.
What is the InChIKey of N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide?
The InChIKey is VBFJWDXQFVDXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-3-22-15(12-8-9-12)19-21-17(22)25-10-14(23)18-20-16(24)13-6-4-11(2)5-7-13/h4-7,12H,3,8-10H2,1-2H3,(H,18,23)(H,20,24).
What are the key properties of N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide?
N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide has a molecular weight of 359.46 g/mol, XLogP of 2.04, 6 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-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methylbenzohydrazide is sourced from PubChem (CID 1460483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).