N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C17H21N7OS — CID 2999183

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C17H21N7OS/c1-17(2,3)13-10-14(24(20-13)12-8-6-5-7-9-12)18-15(25)11-26-16-19-21-22-23(16)4/h5-10H,11H2,1-4H3,(H,18,25)
InChIKeyDJHHYKCIIJNLQI-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.42
Rot. Bonds5

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2999183) has the molecular formula C17H21N7OS and a molecular weight of 371.47 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID2999183
Molecular FormulaC17H21N7OS
Molecular Weight371.47 g/mol
Exact Mass371.15
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C17H21N7OS/c1-17(2,3)13-10-14(24(20-13)12-8-6-5-7-9-12)18-15(25)11-26-16-19-21-22-23(16)4/h5-10H,11H2,1-4H3,(H,18,25)
InChIKeyDJHHYKCIIJNLQI-UHFFFAOYSA-N
XLogP2.42
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 2999183) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is DJHHYKCIIJNLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7OS/c1-17(2,3)13-10-14(24(20-13)12-8-6-5-7-9-12)18-15(25)11-26-16-19-21-22-23(16)4/h5-10H,11H2,1-4H3,(H,18,25).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 371.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2999183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).