N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline

C13H18N4 — CID 54862631

IUPACN-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCC(C)CCNc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H18N4/c1-11(2)7-8-15-12-3-5-13(6-4-12)17-10-14-9-16-17/h3-6,9-11,15H,7-8H2,1-2H3
InChIKeyOBIIZSKBVQEOLM-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.73
Rot. Bonds5

About N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline

N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 54862631) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
PubChem CID54862631
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCC(C)CCNc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H18N4/c1-11(2)7-8-15-12-3-5-13(6-4-12)17-10-14-9-16-17/h3-6,9-11,15H,7-8H2,1-2H3
InChIKeyOBIIZSKBVQEOLM-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 60928165
4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534569
N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54862710
N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60945273
2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
CID 81411336
N-[(5-ethylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 62345471
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide
CID 75438284
N-(3-methylbutyl)-4-piperidin-1-ylaniline
CID 39349482
N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60928159
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline (CID 54862631) is N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline is CC(C)CCNc1ccc(-n2cncn2)cc1.
What is the InChIKey of N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is OBIIZSKBVQEOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-11(2)7-8-15-12-3-5-13(6-4-12)17-10-14-9-16-17/h3-6,9-11,15H,7-8H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline?
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 230.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 54862631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).