2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol

C11H22N4O — CID 61246283

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol
SMILESCc1nnc(CNC(CO)CC(C)C)n1C
InChIInChI=1S/C11H22N4O/c1-8(2)5-10(7-16)12-6-11-14-13-9(3)15(11)4/h8,10,12,16H,5-7H2,1-4H3
InChIKeyQRBKTMBCOFXQSC-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds6

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol (PubChem CID 61246283) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol
PubChem CID61246283
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol
SMILESCc1nnc(CNC(CO)CC(C)C)n1C
InChIInChI=1S/C11H22N4O/c1-8(2)5-10(7-16)12-6-11-14-13-9(3)15(11)4/h8,10,12,16H,5-7H2,1-4H3
InChIKeyQRBKTMBCOFXQSC-UHFFFAOYSA-N
XLogP0.62
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol (CID 61246283) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol is Cc1nnc(CNC(CO)CC(C)C)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol?
The InChIKey is QRBKTMBCOFXQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-8(2)5-10(7-16)12-6-11-14-13-9(3)15(11)4/h8,10,12,16H,5-7H2,1-4H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol has a molecular weight of 226.32 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 61246283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).