2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol

C16H22ClN3O — CID 54291308

IUPAC2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol
SMILESCC(C)(C)c1ncn(C(C)(O)CCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN3O/c1-15(2,3)14-18-11-20(19-14)16(4,21)10-9-12-5-7-13(17)8-6-12/h5-8,11,21H,9-10H2,1-4H3
InChIKeyRXRWIRCKEPGHPE-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.53
Rot. Bonds4

About 2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol

2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol (PubChem CID 54291308) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol.

Molecular Properties

Compound Name2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol
PubChem CID54291308
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol
SMILESCC(C)(C)c1ncn(C(C)(O)CCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN3O/c1-15(2,3)14-18-11-20(19-14)16(4,21)10-9-12-5-7-13(17)8-6-12/h5-8,11,21H,9-10H2,1-4H3
InChIKeyRXRWIRCKEPGHPE-UHFFFAOYSA-N
XLogP3.53
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol?
The IUPAC name of 2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol (CID 54291308) is 2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol.
What is the SMILES notation for 2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol?
The canonical SMILES for 2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol is CC(C)(C)c1ncn(C(C)(O)CCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol?
The InChIKey is RXRWIRCKEPGHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-15(2,3)14-18-11-20(19-14)16(4,21)10-9-12-5-7-13(17)8-6-12/h5-8,11,21H,9-10H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol?
2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol has a molecular weight of 307.82 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1,2,4-triazol-1-yl)-4-(4-chlorophenyl)butan-2-ol is sourced from PubChem (CID 54291308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).