N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide

C17H17N5OS — CID 851613

IUPACN-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nnnn3C)cc2)cc1
InChIInChI=1S/C17H17N5OS/c1-12-3-9-15(10-4-12)18-16(23)14-7-5-13(6-8-14)11-24-17-19-20-21-22(17)2/h3-10H,11H2,1-2H3,(H,18,23)
InChIKeyNFAPMGKIYVADQP-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.06
Rot. Bonds5

About N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide

N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide (PubChem CID 851613) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
PubChem CID851613
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC NameN-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nnnn3C)cc2)cc1
InChIInChI=1S/C17H17N5OS/c1-12-3-9-15(10-4-12)18-16(23)14-7-5-13(6-8-14)11-24-17-19-20-21-22(17)2/h3-10H,11H2,1-2H3,(H,18,23)
InChIKeyNFAPMGKIYVADQP-UHFFFAOYSA-N
XLogP3.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide (CID 851613) is N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide is Cc1ccc(NC(=O)c2ccc(CSc3nnnn3C)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide?
The InChIKey is NFAPMGKIYVADQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-12-3-9-15(10-4-12)18-16(23)14-7-5-13(6-8-14)11-24-17-19-20-21-22(17)2/h3-10H,11H2,1-2H3,(H,18,23).
What are the key properties of N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide?
N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide has a molecular weight of 339.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 851613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).