N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C14H19N5O2S — CID 2164243

IUPACN-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCCCCOc1ccc(NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C14H19N5O2S/c1-3-4-9-21-12-7-5-11(6-8-12)15-13(20)10-22-14-16-17-18-19(14)2/h5-8H,3-4,9-10H2,1-2H3,(H,15,20)
InChIKeyNQPDETHKBMQVQV-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.12
Rot. Bonds8

About N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2164243) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID2164243
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC NameN-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCCCCOc1ccc(NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C14H19N5O2S/c1-3-4-9-21-12-7-5-11(6-8-12)15-13(20)10-22-14-16-17-18-19(14)2/h5-8H,3-4,9-10H2,1-2H3,(H,15,20)
InChIKeyNQPDETHKBMQVQV-UHFFFAOYSA-N
XLogP2.12
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 2164243) is N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is CCCCOc1ccc(NC(=O)CSc2nnnn2C)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is NQPDETHKBMQVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-3-4-9-21-12-7-5-11(6-8-12)15-13(20)10-22-14-16-17-18-19(14)2/h5-8H,3-4,9-10H2,1-2H3,(H,15,20).
What are the key properties of N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 321.41 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2164243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).