[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C14H12N4O2S — CID 969565

IUPAC[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1
InChIInChI=1S/C14H12N4O2S/c1-20-10-6-4-9(5-7-10)12-16-14(15)18(17-12)13(19)11-3-2-8-21-11/h2-8H,1H3,(H2,15,16,17)
InChIKeyIMSWJTBGQDHRET-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.29
Rot. Bonds3

About [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 969565) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID969565
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1
InChIInChI=1S/C14H12N4O2S/c1-20-10-6-4-9(5-7-10)12-16-14(15)18(17-12)13(19)11-3-2-8-21-11/h2-8H,1H3,(H2,15,16,17)
InChIKeyIMSWJTBGQDHRET-UHFFFAOYSA-N
XLogP2.29
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-Methoxyphenyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 718725
3-(2-Methoxyphenyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole
CID 1870209
N-(4-methoxybenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2208087
N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-thiophenecarboxamide
CID 2201266
5-(3-Chloro-thiophen-2-yl)-3-(4-methoxy-phenyl)-[1,2,4]oxadiazole
CID 9922120
3-(3-Methoxyphenyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole
CID 665971
1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 753280
1-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-ylamine
CID 753284
3-(4-Methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 803048
4-Methoxy-N-(5-thiophen-2-yl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 3212603
3-(Furan-2-YL)-1-(4-methoxybenzoyl)-N-[(thiophen-2-YL)methyl]-1H-1,2,4-triazol-5-amine
CID 3497954
(2E)-3-(4-methoxyphenyl)-N-[3-(thiophen-2-yl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 16015152

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 969565) is [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is COc1ccc(-c2nc(N)n(C(=O)c3cccs3)n2)cc1.
What is the InChIKey of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is IMSWJTBGQDHRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-10-6-4-9(5-7-10)12-16-14(15)18(17-12)13(19)11-3-2-8-21-11/h2-8H,1H3,(H2,15,16,17).
What are the key properties of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 300.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 969565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).