[4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol

C13H14N4O3 — CID 115396303

IUPAC[4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1cccc([N+](=O)[O-])c1-c1nnc(CO)n1C1CC1
InChIInChI=1S/C13H14N4O3/c1-8-3-2-4-10(17(19)20)12(8)13-15-14-11(7-18)16(13)9-5-6-9/h2-4,9,18H,5-7H2,1H3
InChIKeyNUPBMGXKXKLQOC-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.99
Rot. Bonds4

About [4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol

[4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396303) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is [4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396303
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name[4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1cccc([N+](=O)[O-])c1-c1nnc(CO)n1C1CC1
InChIInChI=1S/C13H14N4O3/c1-8-3-2-4-10(17(19)20)12(8)13-15-14-11(7-18)16(13)9-5-6-9/h2-4,9,18H,5-7H2,1H3
InChIKeyNUPBMGXKXKLQOC-UHFFFAOYSA-N
XLogP1.99
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.99
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

[4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396283
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301772
3-(bromomethyl)-4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazole
CID 115399185
[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944243
[5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 113301581
[5-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 113301594
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396620
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594002
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8916860
3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 113301958

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol (CID 115396303) is [4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol is Cc1cccc([N+](=O)[O-])c1-c1nnc(CO)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is NUPBMGXKXKLQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-3-2-4-10(17(19)20)12(8)13-15-14-11(7-18)16(13)9-5-6-9/h2-4,9,18H,5-7H2,1H3.
What are the key properties of [4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol?
[4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 274.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).