[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol

C13H16N4O3 — CID 82204131

IUPAC[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
SMILESCC(C)c1c(CO)nnn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O3/c1-9(2)13-12(8-18)14-15-16(13)7-10-3-5-11(6-4-10)17(19)20/h3-6,9,18H,7-8H2,1-2H3
InChIKeyCSLZFVVODSNDEV-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.85
Rot. Bonds5

About [1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol

[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol (PubChem CID 82204131) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
PubChem CID82204131
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
SMILESCC(C)c1c(CO)nnn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O3/c1-9(2)13-12(8-18)14-15-16(13)7-10-3-5-11(6-4-10)17(19)20/h3-6,9,18H,7-8H2,1-2H3
InChIKeyCSLZFVVODSNDEV-UHFFFAOYSA-N
XLogP1.85
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-bromophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 94943355
[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82204146
[1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate
CID 139093564
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 69209378
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbaldehyde
CID 82204142
5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile
CID 82204141
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643983
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162

Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol?
The IUPAC name of [1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol (CID 82204131) is [1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol.
What is the SMILES notation for [1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol?
The canonical SMILES for [1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol is CC(C)c1c(CO)nnn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol?
The InChIKey is CSLZFVVODSNDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(2)13-12(8-18)14-15-16(13)7-10-3-5-11(6-4-10)17(19)20/h3-6,9,18H,7-8H2,1-2H3.
What are the key properties of [1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol?
[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol has a molecular weight of 276.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol is sourced from PubChem (CID 82204131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).