N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H16N4OS — CID 46569372

IUPACN-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC#Cc1cccc(NC(=O)CSc2nncn2C(C)C)c1
InChIInChI=1S/C15H16N4OS/c1-4-12-6-5-7-13(8-12)17-14(20)9-21-15-18-16-10-19(15)11(2)3/h1,5-8,10-11H,9H2,2-3H3,(H,17,20)
InChIKeyRTBVBUTVYRZRPE-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.57
Rot. Bonds5

About N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 46569372) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID46569372
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC#Cc1cccc(NC(=O)CSc2nncn2C(C)C)c1
InChIInChI=1S/C15H16N4OS/c1-4-12-6-5-7-13(8-12)17-14(20)9-21-15-18-16-10-19(15)11(2)3/h1,5-8,10-11H,9H2,2-3H3,(H,17,20)
InChIKeyRTBVBUTVYRZRPE-UHFFFAOYSA-N
XLogP2.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675745
N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4819254
N-(4-iodophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819087
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46805241
N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675538
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4881187
N-dibenzofuran-2-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8569408
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352480
N-(3-methylphenyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31775569
2-[2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 8601354
N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 46569372) is N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C#Cc1cccc(NC(=O)CSc2nncn2C(C)C)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RTBVBUTVYRZRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-4-12-6-5-7-13(8-12)17-14(20)9-21-15-18-16-10-19(15)11(2)3/h1,5-8,10-11H,9H2,2-3H3,(H,17,20).
What are the key properties of N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 300.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46569372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).