3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol

C16H16N4O2S — CID 141025225

IUPAC3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
SMILESCOc1ccc(Cc2cc(C=CC(O)c3nn[nH]n3)cs2)cc1
InChIInChI=1S/C16H16N4O2S/c1-22-13-5-2-11(3-6-13)8-14-9-12(10-23-14)4-7-15(21)16-17-19-20-18-16/h2-7,9-10,15,21H,8H2,1H3,(H,17,18,19,20)
InChIKeyRXKOBSHORNZTPG-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.61
Rot. Bonds6

About 3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol

3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol (PubChem CID 141025225) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
PubChem CID141025225
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
SMILESCOc1ccc(Cc2cc(C=CC(O)c3nn[nH]n3)cs2)cc1
InChIInChI=1S/C16H16N4O2S/c1-22-13-5-2-11(3-6-13)8-14-9-12(10-23-14)4-7-15(21)16-17-19-20-18-16/h2-7,9-10,15,21H,8H2,1H3,(H,17,18,19,20)
InChIKeyRXKOBSHORNZTPG-UHFFFAOYSA-N
XLogP2.61
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The IUPAC name of 3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol (CID 141025225) is 3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The canonical SMILES for 3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol is COc1ccc(Cc2cc(C=CC(O)c3nn[nH]n3)cs2)cc1.
What is the InChIKey of 3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The InChIKey is RXKOBSHORNZTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-22-13-5-2-11(3-6-13)8-14-9-12(10-23-14)4-7-15(21)16-17-19-20-18-16/h2-7,9-10,15,21H,8H2,1H3,(H,17,18,19,20).
What are the key properties of 3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol has a molecular weight of 328.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 141025225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).