4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide

C16H15N5O2S — CID 799996

IUPAC4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide
SMILESCOc1ccc(CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C16H15N5O2S/c1-23-14-8-2-11(3-9-14)10-24-16-18-19-20-21(16)13-6-4-12(5-7-13)15(17)22/h2-9H,10H2,1H3,(H2,17,22)
InChIKeyKBWQNFNWVVMERL-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.06
Rot. Bonds6

About 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide

4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide (PubChem CID 799996) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide
PubChem CID799996
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide
SMILESCOc1ccc(CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C16H15N5O2S/c1-23-14-8-2-11(3-9-14)10-24-16-18-19-20-21(16)13-6-4-12(5-7-13)15(17)22/h2-9H,10H2,1H3,(H2,17,22)
InChIKeyKBWQNFNWVVMERL-UHFFFAOYSA-N
XLogP2.06
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide?
The IUPAC name of 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide (CID 799996) is 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide is COc1ccc(CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide?
The InChIKey is KBWQNFNWVVMERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-23-14-8-2-11(3-9-14)10-24-16-18-19-20-21(16)13-6-4-12(5-7-13)15(17)22/h2-9H,10H2,1H3,(H2,17,22).
What are the key properties of 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide?
4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide has a molecular weight of 341.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]benzamide is sourced from PubChem (CID 799996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).