N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide

C14H17BrN4O — CID 49183675

IUPACN-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide
SMILESCCCCC(=O)Nc1ncn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C14H17BrN4O/c1-2-3-7-13(20)17-14-16-10-19(18-14)9-11-5-4-6-12(15)8-11/h4-6,8,10H,2-3,7,9H2,1H3,(H,17,18,20)
InChIKeyRPTPFEUXSXUWQU-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.22
Rot. Bonds6

About N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide

N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide (PubChem CID 49183675) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

Compound NameN-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide
PubChem CID49183675
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC NameN-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide
SMILESCCCCC(=O)Nc1ncn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C14H17BrN4O/c1-2-3-7-13(20)17-14-16-10-19(18-14)9-11-5-4-6-12(15)8-11/h4-6,8,10H,2-3,7,9H2,1H3,(H,17,18,20)
InChIKeyRPTPFEUXSXUWQU-UHFFFAOYSA-N
XLogP3.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119760829
2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride
CID 119760835
1-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 167005020
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 120929273
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49183473
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19541585
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide
CID 55856136
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 60622559
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539613
2-(3,5-dimethylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19525893
3-ethylsulfanyl-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 51101614

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide?
The IUPAC name of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide (CID 49183675) is N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide.
What is the SMILES notation for N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide?
The canonical SMILES for N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide is CCCCC(=O)Nc1ncn(Cc2cccc(Br)c2)n1.
What is the InChIKey of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide?
The InChIKey is RPTPFEUXSXUWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-2-3-7-13(20)17-14-16-10-19(18-14)9-11-5-4-6-12(15)8-11/h4-6,8,10H,2-3,7,9H2,1H3,(H,17,18,20).
What are the key properties of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide?
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 337.22 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 49183675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).