N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide

C17H24N4O2S — CID 7095950

IUPACN-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
SMILESCCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC
InChIInChI=1S/C17H24N4O2S/c1-4-6-11-21-15(19-20-17(21)24-5-2)12-18-16(22)13-7-9-14(23-3)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,18,22)
InChIKeyBKFQCGCLYNHTJW-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.13
Rot. Bonds9

About N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide

N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide (PubChem CID 7095950) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
PubChem CID7095950
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
SMILESCCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC
InChIInChI=1S/C17H24N4O2S/c1-4-6-11-21-15(19-20-17(21)24-5-2)12-18-16(22)13-7-9-14(23-3)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,18,22)
InChIKeyBKFQCGCLYNHTJW-UHFFFAOYSA-N
XLogP3.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911935
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
N-[[4-butyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3563735
N-[(4-benzyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 7095937
N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4022408
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4668247
N-[[5-[(2S)-butan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7095949
methyl 4-[[2-[[4-ethyl-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3268969
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 2196822
4-methoxy-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26358951
diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3583572
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955

Frequently Asked Questions

What is the IUPAC name of N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The IUPAC name of N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide (CID 7095950) is N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The canonical SMILES for N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide is CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC.
What is the InChIKey of N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The InChIKey is BKFQCGCLYNHTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-4-6-11-21-15(19-20-17(21)24-5-2)12-18-16(22)13-7-9-14(23-3)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,18,22).
What are the key properties of N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide has a molecular weight of 348.47 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 7095950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).