4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol

C16H24N4O — CID 110028537

IUPAC4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol
SMILESCc1cc(C)cc(-n2ncc(CNCC(C)CCO)n2)c1
InChIInChI=1S/C16H24N4O/c1-12(4-5-21)9-17-10-15-11-18-20(19-15)16-7-13(2)6-14(3)8-16/h6-8,11-12,17,21H,4-5,9-10H2,1-3H3
InChIKeyWNGRFWQHONKVEI-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.99
Rot. Bonds7

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

4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol (PubChem CID 110028537) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol
PubChem CID110028537
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol
SMILESCc1cc(C)cc(-n2ncc(CNCC(C)CCO)n2)c1
InChIInChI=1S/C16H24N4O/c1-12(4-5-21)9-17-10-15-11-18-20(19-15)16-7-13(2)6-14(3)8-16/h6-8,11-12,17,21H,4-5,9-10H2,1-3H3
InChIKeyWNGRFWQHONKVEI-UHFFFAOYSA-N
XLogP1.99
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol?
The IUPAC name of 4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol (CID 110028537) is 4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol is Cc1cc(C)cc(-n2ncc(CNCC(C)CCO)n2)c1.
What is the InChIKey of 4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol?
The InChIKey is WNGRFWQHONKVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12(4-5-21)9-17-10-15-11-18-20(19-15)16-7-13(2)6-14(3)8-16/h6-8,11-12,17,21H,4-5,9-10H2,1-3H3.
What are the key properties of 4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol?
4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol has a molecular weight of 288.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 110028537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).