4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol

C12H24N4O — CID 64809462

IUPAC4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol
SMILESCc1nc(C)n(CCC(C)(CO)NC(C)C)n1
InChIInChI=1S/C12H24N4O/c1-9(2)14-12(5,8-17)6-7-16-11(4)13-10(3)15-16/h9,14,17H,6-8H2,1-5H3
InChIKeyMLAKHJGZDSMWEH-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.03
Rot. Bonds6

About 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol

4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol (PubChem CID 64809462) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol
PubChem CID64809462
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol
SMILESCc1nc(C)n(CCC(C)(CO)NC(C)C)n1
InChIInChI=1S/C12H24N4O/c1-9(2)14-12(5,8-17)6-7-16-11(4)13-10(3)15-16/h9,14,17H,6-8H2,1-5H3
InChIKeyMLAKHJGZDSMWEH-UHFFFAOYSA-N
XLogP1.03
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol (CID 64809462) is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol is Cc1nc(C)n(CCC(C)(CO)NC(C)C)n1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol?
The InChIKey is MLAKHJGZDSMWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-9(2)14-12(5,8-17)6-7-16-11(4)13-10(3)15-16/h9,14,17H,6-8H2,1-5H3.
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol?
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol has a molecular weight of 240.35 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 64809462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).