3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole

C18H21N5 — CID 72919192

IUPAC3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole
SMILESCCc1ccc(Cn2nc(C3CC3)nc2-c2cnn(C)c2)cc1
InChIInChI=1S/C18H21N5/c1-3-13-4-6-14(7-5-13)11-23-18(16-10-19-22(2)12-16)20-17(21-23)15-8-9-15/h4-7,10,12,15H,3,8-9,11H2,1-2H3
InChIKeyVNDCUGIVMDQAAW-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.17
Rot. Bonds5

About 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole

3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole (PubChem CID 72919192) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole
PubChem CID72919192
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole
SMILESCCc1ccc(Cn2nc(C3CC3)nc2-c2cnn(C)c2)cc1
InChIInChI=1S/C18H21N5/c1-3-13-4-6-14(7-5-13)11-23-18(16-10-19-22(2)12-16)20-17(21-23)15-8-9-15/h4-7,10,12,15H,3,8-9,11H2,1-2H3
InChIKeyVNDCUGIVMDQAAW-UHFFFAOYSA-N
XLogP3.17
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole (CID 72919192) is 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole is CCc1ccc(Cn2nc(C3CC3)nc2-c2cnn(C)c2)cc1.
What is the InChIKey of 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole?
The InChIKey is VNDCUGIVMDQAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-3-13-4-6-14(7-5-13)11-23-18(16-10-19-22(2)12-16)20-17(21-23)15-8-9-15/h4-7,10,12,15H,3,8-9,11H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole?
3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole has a molecular weight of 307.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 72919192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).