1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole

C18H17N3 — CID 102201946

IUPAC1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole
SMILESC=C(C)c1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C18H17N3/c1-14(2)18-17(16-11-7-4-8-12-16)19-20-21(18)13-15-9-5-3-6-10-15/h3-12H,1,13H2,2H3
InChIKeyLDVMAVOWOQKMHU-UHFFFAOYSA-N
MW275.36 g/mol
LogP4.03
Rot. Bonds4

About 1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole

1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole (PubChem CID 102201946) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole.

Molecular Properties

Compound Name1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole
PubChem CID102201946
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole
SMILESC=C(C)c1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C18H17N3/c1-14(2)18-17(16-11-7-4-8-12-16)19-20-21(18)13-15-9-5-3-6-10-15/h3-12H,1,13H2,2H3
InChIKeyLDVMAVOWOQKMHU-UHFFFAOYSA-N
XLogP4.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole?
The IUPAC name of 1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole (CID 102201946) is 1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole.
What is the SMILES notation for 1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole?
The canonical SMILES for 1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole is C=C(C)c1c(-c2ccccc2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole?
The InChIKey is LDVMAVOWOQKMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-14(2)18-17(16-11-7-4-8-12-16)19-20-21(18)13-15-9-5-3-6-10-15/h3-12H,1,13H2,2H3.
What are the key properties of 1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole?
1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole has a molecular weight of 275.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenyl-5-prop-1-en-2-yltriazole is sourced from PubChem (CID 102201946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).