2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol

C9H17N3O — CID 70577128

IUPAC2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C(O)C(C)(C)C)n1cncn1
InChIInChI=1S/C9H17N3O/c1-7(8(13)9(2,3)4)12-6-10-5-11-12/h5-8,13H,1-4H3
InChIKeyXCZCXFCVUDNLEL-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.25
Rot. Bonds2

About 2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol

2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 70577128) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID70577128
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C(O)C(C)(C)C)n1cncn1
InChIInChI=1S/C9H17N3O/c1-7(8(13)9(2,3)4)12-6-10-5-11-12/h5-8,13H,1-4H3
InChIKeyXCZCXFCVUDNLEL-UHFFFAOYSA-N
XLogP1.25
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol (CID 70577128) is 2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol is CC(C(O)C(C)(C)C)n1cncn1.
What is the InChIKey of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is XCZCXFCVUDNLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-7(8(13)9(2,3)4)12-6-10-5-11-12/h5-8,13H,1-4H3.
What are the key properties of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol?
2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 183.25 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 70577128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).