3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine

C15H22N4 — CID 64548527

IUPAC3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
SMILESCC(C)CC(NCCc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C15H22N4/c1-12(2)10-14(13-6-4-3-5-7-13)16-9-8-15-17-11-18-19-15/h3-7,11-12,14,16H,8-10H2,1-2H3,(H,17,18,19)
InChIKeyKSVVZPJJNRUKQF-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.72
Rot. Bonds7

About 3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine

3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine (PubChem CID 64548527) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
PubChem CID64548527
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
SMILESCC(C)CC(NCCc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C15H22N4/c1-12(2)10-14(13-6-4-3-5-7-13)16-9-8-15-17-11-18-19-15/h3-7,11-12,14,16H,8-10H2,1-2H3,(H,17,18,19)
InChIKeyKSVVZPJJNRUKQF-UHFFFAOYSA-N
XLogP2.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64545600
3-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-phenylbutan-1-amine
CID 106394842
1-naphthalen-2-yl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548139
1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64547333
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951
1-(furan-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548319
1-(furan-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548306
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64547950
2-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propane-1,2-diamine
CID 103390085
3-methyl-1-phenyl-N-(2-pyridin-3-ylethyl)butan-1-amine
CID 60896076
3-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzenesulfonamide
CID 64547537
2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol
CID 64547757

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
The IUPAC name of 3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine (CID 64548527) is 3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine.
What is the SMILES notation for 3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
The canonical SMILES for 3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine is CC(C)CC(NCCc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
The InChIKey is KSVVZPJJNRUKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-12(2)10-14(13-6-4-3-5-7-13)16-9-8-15-17-11-18-19-15/h3-7,11-12,14,16H,8-10H2,1-2H3,(H,17,18,19).
What are the key properties of 3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine has a molecular weight of 258.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine is sourced from PubChem (CID 64548527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).