2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol

C13H18N4O — CID 81411336

IUPAC2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
SMILESCC(C)(CO)CNc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H18N4O/c1-13(2,8-18)7-15-11-3-5-12(6-4-11)17-10-14-9-16-17/h3-6,9-10,15,18H,7-8H2,1-2H3
InChIKeyWAPQCDKPRGETRX-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.70
Rot. Bonds5

About 2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol

2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol (PubChem CID 81411336) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
PubChem CID81411336
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
SMILESCC(C)(CO)CNc1ccc(-n2cncn2)cc1
InChIInChI=1S/C13H18N4O/c1-13(2,8-18)7-15-11-3-5-12(6-4-11)17-10-14-9-16-17/h3-6,9-10,15,18H,7-8H2,1-2H3
InChIKeyWAPQCDKPRGETRX-UHFFFAOYSA-N
XLogP1.70
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
2-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 62834156
N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54862710
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505043
4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534569
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
N-[(5-ethylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 62345471
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 60928165
3-(4-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414174
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
CID 58252503
N-(pyrazin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 62762707

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol (CID 81411336) is 2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol is CC(C)(CO)CNc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol?
The InChIKey is WAPQCDKPRGETRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-13(2,8-18)7-15-11-3-5-12(6-4-11)17-10-14-9-16-17/h3-6,9-10,15,18H,7-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol?
2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol has a molecular weight of 246.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol is sourced from PubChem (CID 81411336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).