3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile

C12H12N4O — CID 136572145

IUPAC3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nnn1CCCO
InChIInChI=1S/C12H12N4O/c13-9-11-12(10-5-2-1-3-6-10)14-15-16(11)7-4-8-17/h1-3,5-6,17H,4,7-8H2
InChIKeyOCXXGSVJKIAMHF-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.20
Rot. Bonds4

About 3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile

3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile (PubChem CID 136572145) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile
PubChem CID136572145
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nnn1CCCO
InChIInChI=1S/C12H12N4O/c13-9-11-12(10-5-2-1-3-6-10)14-15-16(11)7-4-8-17/h1-3,5-6,17H,4,7-8H2
InChIKeyOCXXGSVJKIAMHF-UHFFFAOYSA-N
XLogP1.20
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
CID 11594304
5-(3-bromophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 94946316
5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 82211495
(4,5-diphenyltriazol-1-yl)methanol
CID 174976406
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
2-(5-cyano-4-phenyltriazol-1-yl)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 167857121
5-(5-methyl-4-phenyltriazol-1-yl)pentan-2-one
CID 167610967
2-(4-methyl-5-phenyltriazol-1-yl)ethanol
CID 18726601
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
3-(5-benzyltetrazol-1-yl)propan-1-ol
CID 84759521
3-(5-deuterio-4-phenyltriazol-1-yl)propan-1-ol
CID 102338453

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile?
The IUPAC name of 3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile (CID 136572145) is 3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile?
The canonical SMILES for 3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile is N#Cc1c(-c2ccccc2)nnn1CCCO.
What is the InChIKey of 3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile?
The InChIKey is OCXXGSVJKIAMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-9-11-12(10-5-2-1-3-6-10)14-15-16(11)7-4-8-17/h1-3,5-6,17H,4,7-8H2.
What are the key properties of 3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile?
3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 136572145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).