benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate

C16H22N6O3 — CID 18508000

IUPACbenzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)c1nc(C(=O)NN)n[nH]1
InChIInChI=1S/C16H22N6O3/c1-10(2)8-12(13-19-14(22-21-13)15(23)20-17)18-16(24)25-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,17H2,1-2H3,(H,18,24)(H,20,23)(H,19,21,22)
InChIKeyXDFPHFHWVTZOAN-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.42
Rot. Bonds7

About benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate

benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate (PubChem CID 18508000) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate
PubChem CID18508000
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Namebenzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)c1nc(C(=O)NN)n[nH]1
InChIInChI=1S/C16H22N6O3/c1-10(2)8-12(13-19-14(22-21-13)15(23)20-17)18-16(24)25-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,17H2,1-2H3,(H,18,24)(H,20,23)(H,19,21,22)
InChIKeyXDFPHFHWVTZOAN-UHFFFAOYSA-N
XLogP1.42
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[4-(hydrazinecarbonyl)-1,3-thiazol-2-yl]-3-methylbutyl]carbamate
CID 18508167
benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
CID 54100103
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid
CID 18313823
benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate
CID 3517933
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate?
The IUPAC name of benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate (CID 18508000) is benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)c1nc(C(=O)NN)n[nH]1.
What is the InChIKey of benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate?
The InChIKey is XDFPHFHWVTZOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-10(2)8-12(13-19-14(22-21-13)15(23)20-17)18-16(24)25-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,17H2,1-2H3,(H,18,24)(H,20,23)(H,19,21,22).
What are the key properties of benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate?
benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate has a molecular weight of 346.39 g/mol, XLogP of 1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-(hydrazinecarbonyl)-1H-1,2,4-triazol-5-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 18508000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).