2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide

C20H17N5OS — CID 134004627

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide
SMILESO=C(CSc1nnnn1C1CC1)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C20H17N5OS/c26-19(14-27-20-22-23-24-25(20)18-11-12-18)21-17-8-4-7-16(13-17)10-9-15-5-2-1-3-6-15/h1-8,13,18H,11-12,14H2,(H,21,26)
InChIKeyDPTRVNMNMHATTJ-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.14
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide (PubChem CID 134004627) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide
PubChem CID134004627
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide
SMILESO=C(CSc1nnnn1C1CC1)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C20H17N5OS/c26-19(14-27-20-22-23-24-25(20)18-11-12-18)21-17-8-4-7-16(13-17)10-9-15-5-2-1-3-6-15/h1-8,13,18H,11-12,14H2,(H,21,26)
InChIKeyDPTRVNMNMHATTJ-UHFFFAOYSA-N
XLogP3.14
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 35493846
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 9207134
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 46670710
N-(1,3-benzodioxol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 9204376
N-(3-amino-4-methylphenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 43377161
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 31821740
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]acetamide
CID 49359748
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 9439221
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-N,2-diphenylacetamide
CID 55779290
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 26388936
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-methylphenoxy)phenyl]acetamide
CID 27096576
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 51244846

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide (CID 134004627) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide is O=C(CSc1nnnn1C1CC1)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide?
The InChIKey is DPTRVNMNMHATTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c26-19(14-27-20-22-23-24-25(20)18-11-12-18)21-17-8-4-7-16(13-17)10-9-15-5-2-1-3-6-15/h1-8,13,18H,11-12,14H2,(H,21,26).
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide has a molecular weight of 375.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide is sourced from PubChem (CID 134004627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).