2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride

C15H21ClN4O2 — CID 91646080

IUPAC2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride
SMILESCCC(C)N(CC(=O)O)Cc1cn(-c2ccccc2)nn1.Cl
InChIInChI=1S/C15H20N4O2.ClH/c1-3-12(2)18(11-15(20)21)9-13-10-19(17-16-13)14-7-5-4-6-8-14;/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,21);1H
InChIKeyHJHYYTFSNSFKPZ-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.37
Rot. Bonds7

About 2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride

2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride (PubChem CID 91646080) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride
PubChem CID91646080
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride
SMILESCCC(C)N(CC(=O)O)Cc1cn(-c2ccccc2)nn1.Cl
InChIInChI=1S/C15H20N4O2.ClH/c1-3-12(2)18(11-15(20)21)9-13-10-19(17-16-13)14-7-5-4-6-8-14;/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,21);1H
InChIKeyHJHYYTFSNSFKPZ-UHFFFAOYSA-N
XLogP2.37
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
CID 101362186
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
(2S)-2-[furan-2-ylmethyl-[(1-phenyltriazol-4-yl)methyl]amino]butan-1-ol
CID 99938099
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 65057446
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
2-[butan-2-yl(1,3-thiazol-4-ylmethyl)amino]acetic acid
CID 60833411
4-butyl-1-phenyltriazole
CID 25191665
2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122006792
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
4-[4-[[di(propan-2-yl)amino]methyl]triazol-1-yl]phenol
CID 154781974
2-[butan-2-yl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 60833584
2-[(1-ethyltriazol-4-yl)methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 166252019

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride (CID 91646080) is 2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride is CCC(C)N(CC(=O)O)Cc1cn(-c2ccccc2)nn1.Cl.
What is the InChIKey of 2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride?
The InChIKey is HJHYYTFSNSFKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.ClH/c1-3-12(2)18(11-15(20)21)9-13-10-19(17-16-13)14-7-5-4-6-8-14;/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,21);1H.
What are the key properties of 2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride?
2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride has a molecular weight of 324.81 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 91646080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).