1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol

C15H20ClN3O — CID 68738299

IUPAC1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
SMILESCC(C)(C)C(O)(Cc1ncn[nH]1)Cc1ccccc1Cl
InChIInChI=1S/C15H20ClN3O/c1-14(2,3)15(20,9-13-17-10-18-19-13)8-11-6-4-5-7-12(11)16/h4-7,10,20H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyZRRRFZZKRQYVDG-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.02
Rot. Bonds4

About 1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol

1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol (PubChem CID 68738299) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
PubChem CID68738299
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
SMILESCC(C)(C)C(O)(Cc1ncn[nH]1)Cc1ccccc1Cl
InChIInChI=1S/C15H20ClN3O/c1-14(2,3)15(20,9-13-17-10-18-19-13)8-11-6-4-5-7-12(11)16/h4-7,10,20H,8-9H2,1-3H3,(H,17,18,19)
InChIKeyZRRRFZZKRQYVDG-UHFFFAOYSA-N
XLogP3.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol?
The IUPAC name of 1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol (CID 68738299) is 1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol.
What is the SMILES notation for 1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol?
The canonical SMILES for 1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol is CC(C)(C)C(O)(Cc1ncn[nH]1)Cc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol?
The InChIKey is ZRRRFZZKRQYVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-14(2,3)15(20,9-13-17-10-18-19-13)8-11-6-4-5-7-12(11)16/h4-7,10,20H,8-9H2,1-3H3,(H,17,18,19).
What are the key properties of 1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol?
1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol has a molecular weight of 293.80 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol is sourced from PubChem (CID 68738299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).