(2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol

C14H16N6O — CID 164631133

IUPAC(2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol
SMILESCC[C@H](O)Cn1ncnc1-c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C14H16N6O/c1-2-13(21)7-20-14(15-8-18-20)11-3-5-12(6-4-11)19-9-16-17-10-19/h3-6,8-10,13,21H,2,7H2,1H3/t13-/m0/s1
InChIKeyAUENGDOXGNZHJO-ZDUSSCGKSA-N
MW284.32 g/mol
LogP1.30
Rot. Bonds5

About (2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol

(2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol (PubChem CID 164631133) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is (2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol
PubChem CID164631133
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name(2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol
SMILESCC[C@H](O)Cn1ncnc1-c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C14H16N6O/c1-2-13(21)7-20-14(15-8-18-20)11-3-5-12(6-4-11)19-9-16-17-10-19/h3-6,8-10,13,21H,2,7H2,1H3/t13-/m0/s1
InChIKeyAUENGDOXGNZHJO-ZDUSSCGKSA-N
XLogP1.30
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol?
The IUPAC name of (2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol (CID 164631133) is (2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol.
What is the SMILES notation for (2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol?
The canonical SMILES for (2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol is CC[C@H](O)Cn1ncnc1-c1ccc(-n2cnnc2)cc1.
What is the InChIKey of (2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol?
The InChIKey is AUENGDOXGNZHJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N6O/c1-2-13(21)7-20-14(15-8-18-20)11-3-5-12(6-4-11)19-9-16-17-10-19/h3-6,8-10,13,21H,2,7H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol?
(2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol has a molecular weight of 284.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol is sourced from PubChem (CID 164631133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).