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

C13H15N3 — CID 134911995

IUPAC1-benzyl-5-methyl-4-prop-1-en-2-yltriazole
SMILESC=C(C)c1nnn(Cc2ccccc2)c1C
InChIInChI=1S/C13H15N3/c1-10(2)13-11(3)16(15-14-13)9-12-7-5-4-6-8-12/h4-8H,1,9H2,2-3H3
InChIKeyQZUGUHDHPOQSIH-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.67
Rot. Bonds3

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

1-benzyl-5-methyl-4-prop-1-en-2-yltriazole (PubChem CID 134911995) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-benzyl-5-methyl-4-prop-1-en-2-yltriazole.

Molecular Properties

Compound Name1-benzyl-5-methyl-4-prop-1-en-2-yltriazole
PubChem CID134911995
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name1-benzyl-5-methyl-4-prop-1-en-2-yltriazole
SMILESC=C(C)c1nnn(Cc2ccccc2)c1C
InChIInChI=1S/C13H15N3/c1-10(2)13-11(3)16(15-14-13)9-12-7-5-4-6-8-12/h4-8H,1,9H2,2-3H3
InChIKeyQZUGUHDHPOQSIH-UHFFFAOYSA-N
XLogP2.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 76543911
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
1-benzyl-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602961
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
N-(1-benzyl-5-methyltriazol-4-yl)formamide
CID 174920548
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53364684
[(2R,3R,4R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 1-benzyl-5-methyltriazole-4-carboxylate
CID 25198101

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-4-prop-1-en-2-yltriazole?
The IUPAC name of 1-benzyl-5-methyl-4-prop-1-en-2-yltriazole (CID 134911995) is 1-benzyl-5-methyl-4-prop-1-en-2-yltriazole.
What is the SMILES notation for 1-benzyl-5-methyl-4-prop-1-en-2-yltriazole?
The canonical SMILES for 1-benzyl-5-methyl-4-prop-1-en-2-yltriazole is C=C(C)c1nnn(Cc2ccccc2)c1C.
What is the InChIKey of 1-benzyl-5-methyl-4-prop-1-en-2-yltriazole?
The InChIKey is QZUGUHDHPOQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-10(2)13-11(3)16(15-14-13)9-12-7-5-4-6-8-12/h4-8H,1,9H2,2-3H3.
What are the key properties of 1-benzyl-5-methyl-4-prop-1-en-2-yltriazole?
1-benzyl-5-methyl-4-prop-1-en-2-yltriazole has a molecular weight of 213.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-4-prop-1-en-2-yltriazole is sourced from PubChem (CID 134911995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).