4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid

C16H21N5O3 — CID 122090677

IUPAC4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H21N5O3/c1-16(2,9-8-14(22)23)18-15(24)17-13-11-21(20-19-13)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,22,23)(H2,17,18,24)
InChIKeyWXWXYVVVRMCVMZ-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.09
Rot. Bonds7

About 4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid

4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122090677) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122090677
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C16H21N5O3/c1-16(2,9-8-14(22)23)18-15(24)17-13-11-21(20-19-13)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,22,23)(H2,17,18,24)
InChIKeyWXWXYVVVRMCVMZ-UHFFFAOYSA-N
XLogP2.09
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-Fluorophenyl)methylcarbamoylamino]triazol-1-yl]acetic acid
CID 108492286
4-[[2-[(4-Fluorophenyl)methyl]pyrazol-3-yl]carbamoylamino]-4-methylpentanoic acid
CID 122090403
(3S,4S)-1-[(1-benzyltriazol-4-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090683
4-[[1-[(2-Fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid
CID 122092900
N-(1-benzyltriazol-4-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide;2,2,2-trifluoroacetic acid
CID 167941039
tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate
CID 19006045
N-(1-benzyltriazol-4-yl)propanamide
CID 122441060
(1-Benzyltriazol-4-yl)urea;ethane
CID 145131208
N-(1-benzyltriazol-4-yl)cyclopentanecarboxamide
CID 86817315
tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate
CID 99793962
2-[(1-benzyltriazol-4-yl)carbamoylamino]-N-cyclohexylacetamide
CID 99793964
2-[4-(Benzhydrylcarbamoylamino)triazol-1-yl]acetic acid
CID 108492743

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid (CID 122090677) is 4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is WXWXYVVVRMCVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-16(2,9-8-14(22)23)18-15(24)17-13-11-21(20-19-13)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,22,23)(H2,17,18,24).
What are the key properties of 4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid?
4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 331.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyltriazol-4-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122090677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).