2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride

C15H21BrClN5O — CID 119760835

IUPAC2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride
SMILESCCC(C)C(N)C(=O)Nc1ncn(Cc2cccc(Br)c2)n1.Cl
InChIInChI=1S/C15H20BrN5O.ClH/c1-3-10(2)13(17)14(22)19-15-18-9-21(20-15)8-11-5-4-6-12(16)7-11;/h4-7,9-10,13H,3,8,17H2,1-2H3,(H,19,20,22);1H
InChIKeyDTWLNMJPPNUCBR-UHFFFAOYSA-N
MW402.72 g/mol
LogP2.82
Rot. Bonds6

About 2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride

2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride (PubChem CID 119760835) has the molecular formula C15H21BrClN5O and a molecular weight of 402.72 g/mol. Its IUPAC name is 2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride
PubChem CID119760835
Molecular FormulaC15H21BrClN5O
Molecular Weight402.72 g/mol
Exact Mass401.06
IUPAC Name2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride
SMILESCCC(C)C(N)C(=O)Nc1ncn(Cc2cccc(Br)c2)n1.Cl
InChIInChI=1S/C15H20BrN5O.ClH/c1-3-10(2)13(17)14(22)19-15-18-9-21(20-15)8-11-5-4-6-12(16)7-11;/h4-7,9-10,13H,3,8,17H2,1-2H3,(H,19,20,22);1H
InChIKeyDTWLNMJPPNUCBR-UHFFFAOYSA-N
XLogP2.82
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide
CID 49183675
(2S)-2-amino-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 61172469
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119760829
(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
CID 94221424
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide
CID 19551422
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537656
4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 120929273
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533480
(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 61178548
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533493
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49183473

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride?
The IUPAC name of 2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride (CID 119760835) is 2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride is CCC(C)C(N)C(=O)Nc1ncn(Cc2cccc(Br)c2)n1.Cl.
What is the InChIKey of 2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride?
The InChIKey is DTWLNMJPPNUCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O.ClH/c1-3-10(2)13(17)14(22)19-15-18-9-21(20-15)8-11-5-4-6-12(16)7-11;/h4-7,9-10,13H,3,8,17H2,1-2H3,(H,19,20,22);1H.
What are the key properties of 2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride?
2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride has a molecular weight of 402.72 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride is sourced from PubChem (CID 119760835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).