N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline

C13H18N4 — CID 143722818

IUPACN-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCC(C)(C)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C13H18N4/c1-13(2,3)16-12-6-4-11(5-7-12)8-17-10-14-9-15-17/h4-7,9-10,16H,8H2,1-3H3
InChIKeyCDJXVPKQUGCTCG-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.54
Rot. Bonds3

About N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline

N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 143722818) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID143722818
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCC(C)(C)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C13H18N4/c1-13(2,3)16-12-6-4-11(5-7-12)8-17-10-14-9-15-17/h4-7,9-10,16H,8H2,1-3H3
InChIKeyCDJXVPKQUGCTCG-UHFFFAOYSA-N
XLogP2.54
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
2-ethyl-2-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]butan-1-ol
CID 81399724
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
2-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62832697
N-(1-cyclopropylpropyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 64917969
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
2-amino-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 60847179
N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 66116387
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline (CID 143722818) is N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline is CC(C)(C)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is CDJXVPKQUGCTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-13(2,3)16-12-6-4-11(5-7-12)8-17-10-14-9-15-17/h4-7,9-10,16H,8H2,1-3H3.
What are the key properties of N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline?
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 230.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 143722818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).