N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline

C12H16N4 — CID 60928165

IUPACN-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline
SMILESCCC(C)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H16N4/c1-3-10(2)15-11-4-6-12(7-5-11)16-9-13-8-14-16/h4-10,15H,3H2,1-2H3
InChIKeyVPWLQVMGHVXGAJ-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.48
Rot. Bonds4

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

N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60928165) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60928165
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline
SMILESCCC(C)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H16N4/c1-3-10(2)15-11-4-6-12(7-5-11)16-9-13-8-14-16/h4-10,15H,3H2,1-2H3
InChIKeyVPWLQVMGHVXGAJ-UHFFFAOYSA-N
XLogP2.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54862710
4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534569
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
N-(1-piperidin-2-ylpropan-2-yl)-4-(1,2,4-triazol-1-yl)aniline
CID 79538123
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
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180
N-[1-(5-bromofuran-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)aniline
CID 104652755
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590
3-fluoro-N-pentan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54866918
N-[(5-ethylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 62345471

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline (CID 60928165) is N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline is CCC(C)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is VPWLQVMGHVXGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-3-10(2)15-11-4-6-12(7-5-11)16-9-13-8-14-16/h4-10,15H,3H2,1-2H3.
What are the key properties of N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline?
N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 216.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60928165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).