1-benzyl-4-(4-methoxyphenyl)triazole

C32H30N6O2 — CID 159416522

IUPAC1-benzyl-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(Cc3ccccc3)nn2)cc1.COc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/2C16H15N3O/c2*1-20-15-9-7-14(8-10-15)16-12-19(18-17-16)11-13-5-3-2-4-6-13/h2*2-10,12H,11H2,1H3
InChIKeyLPFPHUDVDNYGKQ-UHFFFAOYSA-N
MW530.63 g/mol
LogP6.00
Rot. Bonds8

About 1-benzyl-4-(4-methoxyphenyl)triazole

1-benzyl-4-(4-methoxyphenyl)triazole (PubChem CID 159416522) has the molecular formula C32H30N6O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-benzyl-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-(4-methoxyphenyl)triazole
PubChem CID159416522
Molecular FormulaC32H30N6O2
Molecular Weight530.63 g/mol
Exact Mass530.24
IUPAC Name1-benzyl-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(Cc3ccccc3)nn2)cc1.COc1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/2C16H15N3O/c2*1-20-15-9-7-14(8-10-15)16-12-19(18-17-16)11-13-5-3-2-4-6-13/h2*2-10,12H,11H2,1H3
InChIKeyLPFPHUDVDNYGKQ-UHFFFAOYSA-N
XLogP6.00
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-Methoxy-5-[4-[[4-(4-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155520839
(3R)-3-[4-(4-methoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 70674993
4-(4-Methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11638573
4-(4-Methoxyphenyl)-1-[(4-nitrophenyl)methyl]triazole
CID 24789345
1-[(3-Methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole
CID 24789346
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
4-(4-Methoxyphenyl)-1-(naphthalen-2-ylmethyl)triazole
CID 24793540
[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793586
(2R,4R,5R)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methoxyphenyl)piperidin-4-ol
CID 46902627
(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methoxyphenyl)piperidin-4-ol
CID 46902732
1-(2-Methoxyphenyl)-4-[4-(4-phenyltriazol-1-yl)butyl]piperazine
CID 72190766
1-(2-Methoxyphenyl)-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]butyl]piperazine
CID 72191065

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methoxyphenyl)triazole?
The IUPAC name of 1-benzyl-4-(4-methoxyphenyl)triazole (CID 159416522) is 1-benzyl-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-benzyl-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-benzyl-4-(4-methoxyphenyl)triazole is COc1ccc(-c2cn(Cc3ccccc3)nn2)cc1.COc1ccc(-c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-(4-methoxyphenyl)triazole?
The InChIKey is LPFPHUDVDNYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15N3O/c2*1-20-15-9-7-14(8-10-15)16-12-19(18-17-16)11-13-5-3-2-4-6-13/h2*2-10,12H,11H2,1H3.
What are the key properties of 1-benzyl-4-(4-methoxyphenyl)triazole?
1-benzyl-4-(4-methoxyphenyl)triazole has a molecular weight of 530.63 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 159416522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).