5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole

C14H13N3OS — CID 55090566

IUPAC5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1ccc(Cc2nc(-c3cccs3)n[nH]2)cc1
InChIInChI=1S/C14H13N3OS/c1-18-11-6-4-10(5-7-11)9-13-15-14(17-16-13)12-3-2-8-19-12/h2-8H,9H2,1H3,(H,15,16,17)
InChIKeyHGEIBOLGWZVVIT-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.13
Rot. Bonds4

About 5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole

5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 55090566) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID55090566
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1ccc(Cc2nc(-c3cccs3)n[nH]2)cc1
InChIInChI=1S/C14H13N3OS/c1-18-11-6-4-10(5-7-11)9-13-15-14(17-16-13)12-3-2-8-19-12/h2-8H,9H2,1H3,(H,15,16,17)
InChIKeyHGEIBOLGWZVVIT-UHFFFAOYSA-N
XLogP3.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 62734149
5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 131961462
5-[(3-bromophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62733022
5-(2-ethoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62735263
5-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62732819
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]propan-2-amine
CID 62732833
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62733596
[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600800
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62732644
3-thiophen-2-yl-5-(2,4,4-trimethylpentyl)-1H-1,2,4-triazole
CID 55222065
5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55111709
N-[2-(4-methoxyphenyl)ethyl]-5-methyl-2-thiophen-2-ylpyrimidin-4-amine
CID 117090815

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole (CID 55090566) is 5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole is COc1ccc(Cc2nc(-c3cccs3)n[nH]2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is HGEIBOLGWZVVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-18-11-6-4-10(5-7-11)9-13-15-14(17-16-13)12-3-2-8-19-12/h2-8H,9H2,1H3,(H,15,16,17).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole?
5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 271.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 55090566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).