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

C14H19ClN4O — CID 81412888

IUPAC2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H19ClN4O/c1-3-14(2,8-20)7-17-12-6-11(15)4-5-13(12)19-10-16-9-18-19/h4-6,9-10,17,20H,3,7-8H2,1-2H3
InChIKeyJBQQQGFBXYKYKW-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.74
Rot. Bonds6

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

2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol (PubChem CID 81412888) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
PubChem CID81412888
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H19ClN4O/c1-3-14(2,8-20)7-17-12-6-11(15)4-5-13(12)19-10-16-9-18-19/h4-6,9-10,17,20H,3,7-8H2,1-2H3
InChIKeyJBQQQGFBXYKYKW-UHFFFAOYSA-N
XLogP2.74
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol?
The IUPAC name of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol (CID 81412888) is 2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol?
The canonical SMILES for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol is CCC(C)(CO)CNc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol?
The InChIKey is JBQQQGFBXYKYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-3-14(2,8-20)7-17-12-6-11(15)4-5-13(12)19-10-16-9-18-19/h4-6,9-10,17,20H,3,7-8H2,1-2H3.
What are the key properties of 2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol?
2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol has a molecular weight of 294.79 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol is sourced from PubChem (CID 81412888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).