N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide

C18H22N4O2S — CID 33396698

IUPACN-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nncn2C2CC2)cc1
InChIInChI=1S/C18H22N4O2S/c1-18(2,3)16(24)20-13-6-4-12(5-7-13)15(23)10-25-17-21-19-11-22(17)14-8-9-14/h4-7,11,14H,8-10H2,1-3H3,(H,20,24)
InChIKeyYZFUZIXCEKHMCA-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.57
Rot. Bonds6

About N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide

N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 33396698) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
PubChem CID33396698
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nncn2C2CC2)cc1
InChIInChI=1S/C18H22N4O2S/c1-18(2,3)16(24)20-13-6-4-12(5-7-13)15(23)10-25-17-21-19-11-22(17)14-8-9-14/h4-7,11,14H,8-10H2,1-3H3,(H,20,24)
InChIKeyYZFUZIXCEKHMCA-UHFFFAOYSA-N
XLogP3.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 7665942
N-[4-[2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 17472920
N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide
CID 55355850
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 51297535
4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 55486397
2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 51174112
N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 9457444
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 47138457
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 16581126
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 51314175
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydroxy-2-methylpropyl)acetamide
CID 66170637
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16603409

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide (CID 33396698) is N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2nncn2C2CC2)cc1.
What is the InChIKey of N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is YZFUZIXCEKHMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-18(2,3)16(24)20-13-6-4-12(5-7-13)15(23)10-25-17-21-19-11-22(17)14-8-9-14/h4-7,11,14H,8-10H2,1-3H3,(H,20,24).
What are the key properties of N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide?
N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 358.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 33396698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).