N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

C13H17N5O2S — CID 654803

IUPACN-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2nnnn2C(C)C)c1
InChIInChI=1S/C13H17N5O2S/c1-9(2)18-13(15-16-17-18)21-8-12(19)14-10-5-4-6-11(7-10)20-3/h4-7,9H,8H2,1-3H3,(H,14,19)
InChIKeyPOBDWQKVYQJLJA-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.99
Rot. Bonds6

About N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 654803) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
PubChem CID654803
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2nnnn2C(C)C)c1
InChIInChI=1S/C13H17N5O2S/c1-9(2)18-13(15-16-17-18)21-8-12(19)14-10-5-4-6-11(7-10)20-3/h4-7,9H,8H2,1-3H3,(H,14,19)
InChIKeyPOBDWQKVYQJLJA-UHFFFAOYSA-N
XLogP1.99
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (CID 654803) is N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is COc1cccc(NC(=O)CSc2nnnn2C(C)C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is POBDWQKVYQJLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9(2)18-13(15-16-17-18)21-8-12(19)14-10-5-4-6-11(7-10)20-3/h4-7,9H,8H2,1-3H3,(H,14,19).
What are the key properties of N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 307.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 654803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).