2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol

C16H18ClN5O — CID 167830945

IUPAC2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol
SMILESCC(C)n1nc(-c2ccccc2Cl)nc1-c1cnn(CCO)c1
InChIInChI=1S/C16H18ClN5O/c1-11(2)22-16(12-9-18-21(10-12)7-8-23)19-15(20-22)13-5-3-4-6-14(13)17/h3-6,9-11,23H,7-8H2,1-2H3
InChIKeyFTXDHFURCDMGOV-UHFFFAOYSA-N
MW331.81 g/mol
LogP3.04
Rot. Bonds5

About 2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol

2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol (PubChem CID 167830945) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol
PubChem CID167830945
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol
SMILESCC(C)n1nc(-c2ccccc2Cl)nc1-c1cnn(CCO)c1
InChIInChI=1S/C16H18ClN5O/c1-11(2)22-16(12-9-18-21(10-12)7-8-23)19-15(20-22)13-5-3-4-6-14(13)17/h3-6,9-11,23H,7-8H2,1-2H3
InChIKeyFTXDHFURCDMGOV-UHFFFAOYSA-N
XLogP3.04
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol (CID 167830945) is 2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol is CC(C)n1nc(-c2ccccc2Cl)nc1-c1cnn(CCO)c1.
What is the InChIKey of 2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol?
The InChIKey is FTXDHFURCDMGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-11(2)22-16(12-9-18-21(10-12)7-8-23)19-15(20-22)13-5-3-4-6-14(13)17/h3-6,9-11,23H,7-8H2,1-2H3.
What are the key properties of 2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol?
2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol has a molecular weight of 331.81 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-chlorophenyl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 167830945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).