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

C15H19BrClN5O — CID 119760829

IUPACN-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
SMILESCl.O=C(CNCC1CC1)Nc1ncn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C15H18BrN5O.ClH/c16-13-3-1-2-12(6-13)9-21-10-18-15(20-21)19-14(22)8-17-7-11-4-5-11;/h1-3,6,10-11,17H,4-5,7-9H2,(H,19,20,22);1H
InChIKeySMEHNVNFTKQUJI-UHFFFAOYSA-N
MW400.71 g/mol
LogP2.45
Rot. Bonds7

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

N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride (PubChem CID 119760829) has the molecular formula C15H19BrClN5O and a molecular weight of 400.71 g/mol. Its IUPAC name is N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
PubChem CID119760829
Molecular FormulaC15H19BrClN5O
Molecular Weight400.71 g/mol
Exact Mass399.05
IUPAC NameN-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
SMILESCl.O=C(CNCC1CC1)Nc1ncn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C15H18BrN5O.ClH/c16-13-3-1-2-12(6-13)9-21-10-18-15(20-21)19-14(22)8-17-7-11-4-5-11;/h1-3,6,10-11,17H,4-5,7-9H2,(H,19,20,22);1H
InChIKeySMEHNVNFTKQUJI-UHFFFAOYSA-N
XLogP2.45
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.71
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride?
The IUPAC name of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride (CID 119760829) is N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride.
What is the SMILES notation for N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride?
The canonical SMILES for N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride is Cl.O=C(CNCC1CC1)Nc1ncn(Cc2cccc(Br)c2)n1.
What is the InChIKey of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride?
The InChIKey is SMEHNVNFTKQUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O.ClH/c16-13-3-1-2-12(6-13)9-21-10-18-15(20-21)19-14(22)8-17-7-11-4-5-11;/h1-3,6,10-11,17H,4-5,7-9H2,(H,19,20,22);1H.
What are the key properties of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride?
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride has a molecular weight of 400.71 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride is sourced from PubChem (CID 119760829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).