2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

C16H22N6OS — CID 93019943

IUPAC2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESC=CCn1c(SCC(=O)NN)nnc1[C@@H](C)Nc1ccc(C)cc1
InChIInChI=1S/C16H22N6OS/c1-4-9-22-15(20-21-16(22)24-10-14(23)19-17)12(3)18-13-7-5-11(2)6-8-13/h4-8,12,18H,1,9-10,17H2,2-3H3,(H,19,23)/t12-/m1/s1
InChIKeyYCFRCZKJZMWJHU-GFCCVEGCSA-N
MW346.46 g/mol
LogP2.03
Rot. Bonds8

About 2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 93019943) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID93019943
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESC=CCn1c(SCC(=O)NN)nnc1[C@@H](C)Nc1ccc(C)cc1
InChIInChI=1S/C16H22N6OS/c1-4-9-22-15(20-21-16(22)24-10-14(23)19-17)12(3)18-13-7-5-11(2)6-8-13/h4-8,12,18H,1,9-10,17H2,2-3H3,(H,19,23)/t12-/m1/s1
InChIKeyYCFRCZKJZMWJHU-GFCCVEGCSA-N
XLogP2.03
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[[5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359334
4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126360268
N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126359375
N-(3,5-dimethylphenyl)-2-[[5-[1-(4-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306118
3-chloro-N-[1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379312
N-(3-methylphenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717216
N-(4-butan-2-ylphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018968
4-methyl-N-[(1R)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363062
ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359015
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 19638447
2-[[5-[(1R)-1-(4-bromoanilino)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 95170267
N-(4-methylphenyl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733097

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 93019943) is 2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is C=CCn1c(SCC(=O)NN)nnc1[C@@H](C)Nc1ccc(C)cc1.
What is the InChIKey of 2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is YCFRCZKJZMWJHU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-4-9-22-15(20-21-16(22)24-10-14(23)19-17)12(3)18-13-7-5-11(2)6-8-13/h4-8,12,18H,1,9-10,17H2,2-3H3,(H,19,23)/t12-/m1/s1.
What are the key properties of 2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 346.46 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R)-1-(4-methylanilino)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 93019943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).