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

C13H18N4 — CID 54862710

IUPACN-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
SMILESCCC(CC)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H18N4/c1-3-11(4-2)16-12-5-7-13(8-6-12)17-10-14-9-15-17/h5-11,16H,3-4H2,1-2H3
InChIKeyHFLNGQYOABHZAQ-UHFFFAOYSA-N
MW230.32 g/mol
LogP2.87
Rot. Bonds5

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

N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 54862710) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
PubChem CID54862710
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC NameN-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
SMILESCCC(CC)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H18N4/c1-3-11(4-2)16-12-5-7-13(8-6-12)17-10-14-9-15-17/h5-11,16H,3-4H2,1-2H3
InChIKeyHFLNGQYOABHZAQ-UHFFFAOYSA-N
XLogP2.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 52.87
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
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180
2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide
CID 75438284
1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole
CID 146588062
4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534569
N-pentan-3-yl-4-(triazol-2-yl)aniline
CID 43740373
N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
CID 104652755
N-(5-methylheptan-3-yl)-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 43691593
N-[(5-ethylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 62345471
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
CID 81411336

Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline (CID 54862710) is N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline is CCC(CC)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is HFLNGQYOABHZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-11(4-2)16-12-5-7-13(8-6-12)17-10-14-9-15-17/h5-11,16H,3-4H2,1-2H3.
What are the key properties of N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline?
N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 230.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 54862710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).