2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid

C15H21N5O2 — CID 118954104

IUPAC2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCn1cc(-c2cccc(N)c2)nn1)C(=O)O
InChIInChI=1S/C15H21N5O2/c1-15(2,3)20(14(21)22)8-7-19-10-13(17-18-19)11-5-4-6-12(16)9-11/h4-6,9-10H,7-8,16H2,1-3H3,(H,21,22)
InChIKeyYDUAOABIEYEYRT-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.31
Rot. Bonds4

About 2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid

2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid (PubChem CID 118954104) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid
PubChem CID118954104
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCn1cc(-c2cccc(N)c2)nn1)C(=O)O
InChIInChI=1S/C15H21N5O2/c1-15(2,3)20(14(21)22)8-7-19-10-13(17-18-19)11-5-4-6-12(16)9-11/h4-6,9-10H,7-8,16H2,1-3H3,(H,21,22)
InChIKeyYDUAOABIEYEYRT-UHFFFAOYSA-N
XLogP2.31
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-aminobutyl)triazol-4-yl]aniline
CID 90433916
3-(1-butyltriazol-4-yl)aniline
CID 123699431
3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline
CID 177458365
3-[1-(3-phenylpropyl)triazol-4-yl]aniline
CID 141429766
3-(1-methyltriazol-4-yl)aniline
CID 89194018
3-(1-tert-butyltriazol-4-yl)aniline
CID 165458885
2-[3-(6-amino-2-pyridinyl)phenyl]ethyl-tert-butylcarbamic acid
CID 66836780
(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11939800
2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide
CID 166398623
tert-butyl N-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethyl]carbamate
CID 170636799
[4-(3-bromophenyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 58276391
2-[4-(3-aminophenyl)triazol-1-yl]-N-[(2-chloro-6-methoxyphenyl)methyl]acetamide
CID 167799266

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid (CID 118954104) is 2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid is CC(C)(C)N(CCn1cc(-c2cccc(N)c2)nn1)C(=O)O.
What is the InChIKey of 2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid?
The InChIKey is YDUAOABIEYEYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-15(2,3)20(14(21)22)8-7-19-10-13(17-18-19)11-5-4-6-12(16)9-11/h4-6,9-10H,7-8,16H2,1-3H3,(H,21,22).
What are the key properties of 2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid?
2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid has a molecular weight of 303.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 118954104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).