N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide

C16H20N4OS — CID 91794119

IUPACN-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide
SMILESCCn1ncnc1C(NC(=O)c1ccccc1SC)C1CC1
InChIInChI=1S/C16H20N4OS/c1-3-20-15(17-10-18-20)14(11-8-9-11)19-16(21)12-6-4-5-7-13(12)22-2/h4-7,10-11,14H,3,8-9H2,1-2H3,(H,19,21)
InChIKeyPPFHHBILZBYZEN-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.90
Rot. Bonds6

About N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide

N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide (PubChem CID 91794119) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide
PubChem CID91794119
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide
SMILESCCn1ncnc1C(NC(=O)c1ccccc1SC)C1CC1
InChIInChI=1S/C16H20N4OS/c1-3-20-15(17-10-18-20)14(11-8-9-11)19-16(21)12-6-4-5-7-13(12)22-2/h4-7,10-11,14H,3,8-9H2,1-2H3,(H,19,21)
InChIKeyPPFHHBILZBYZEN-UHFFFAOYSA-N
XLogP2.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(2H-tetrazol-5-yl)benzamide
CID 118793931
3-chloro-N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 126427323
N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
CID 126428818
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 91796045
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-(dimethylamino)pyridine-3-carboxamide
CID 118778831
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-pyridin-4-ylsulfanylacetamide
CID 91778065
1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 97284585
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 50952833
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,6-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 50979171
N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxycyclohexane-1-carboxamide
CID 124753495
N-[(S)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
CID 126446578
N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide
CID 126442842

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide (CID 91794119) is N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide is CCn1ncnc1C(NC(=O)c1ccccc1SC)C1CC1.
What is the InChIKey of N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide?
The InChIKey is PPFHHBILZBYZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-3-20-15(17-10-18-20)14(11-8-9-11)19-16(21)12-6-4-5-7-13(12)22-2/h4-7,10-11,14H,3,8-9H2,1-2H3,(H,19,21).
What are the key properties of N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide?
N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide has a molecular weight of 316.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 91794119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).