3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol

C13H17ClN4O — CID 65337859

IUPAC3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol
SMILESCC(Nc1cc(Cl)ccc1-n1cncn1)C(C)(C)O
InChIInChI=1S/C13H17ClN4O/c1-9(13(2,3)19)17-11-6-10(14)4-5-12(11)18-8-15-7-16-18/h4-9,17,19H,1-3H3
InChIKeyBQWJLAVLVCSEGR-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.49
Rot. Bonds4

About 3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol

3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol (PubChem CID 65337859) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol
PubChem CID65337859
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol
SMILESCC(Nc1cc(Cl)ccc1-n1cncn1)C(C)(C)O
InChIInChI=1S/C13H17ClN4O/c1-9(13(2,3)19)17-11-6-10(14)4-5-12(11)18-8-15-7-16-18/h4-9,17,19H,1-3H3
InChIKeyBQWJLAVLVCSEGR-UHFFFAOYSA-N
XLogP2.49
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43226937
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
CID 81412888
2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 62855749
1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole
CID 21023614
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228
5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43231643
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376172
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol?
The IUPAC name of 3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol (CID 65337859) is 3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol.
What is the SMILES notation for 3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol?
The canonical SMILES for 3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol is CC(Nc1cc(Cl)ccc1-n1cncn1)C(C)(C)O.
What is the InChIKey of 3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol?
The InChIKey is BQWJLAVLVCSEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-9(13(2,3)19)17-11-6-10(14)4-5-12(11)18-8-15-7-16-18/h4-9,17,19H,1-3H3.
What are the key properties of 3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol?
3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol has a molecular weight of 280.76 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol is sourced from PubChem (CID 65337859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).