(3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

C19H26N4O2S — CID 41466653

IUPAC(3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCCCCn1c(S[C@H]2CCCCNC2=O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H26N4O2S/c1-3-4-13-23-17(14-8-10-15(25-2)11-9-14)21-22-19(23)26-16-7-5-6-12-20-18(16)24/h8-11,16H,3-7,12-13H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyPFDAGYHSCAFBNS-INIZCTEOSA-N
MW374.51 g/mol
LogP3.51
Rot. Bonds7

About (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

(3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (PubChem CID 41466653) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
PubChem CID41466653
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCCCCn1c(S[C@H]2CCCCNC2=O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H26N4O2S/c1-3-4-13-23-17(14-8-10-15(25-2)11-9-14)21-22-19(23)26-16-7-5-6-12-20-18(16)24/h8-11,16H,3-7,12-13H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyPFDAGYHSCAFBNS-INIZCTEOSA-N
XLogP3.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 42895521
(3S)-3-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 30103862
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
CID 60583263
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7813896
3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 41440508
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpyrimidine
CID 100625756
3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 51324994
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 55306656
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 43044469
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268
4-[2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2089256
3-[5-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
CID 42932169

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The IUPAC name of (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (CID 41466653) is (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The canonical SMILES for (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is CCCCn1c(S[C@H]2CCCCNC2=O)nnc1-c1ccc(OC)cc1.
What is the InChIKey of (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The InChIKey is PFDAGYHSCAFBNS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-3-4-13-23-17(14-8-10-15(25-2)11-9-14)21-22-19(23)26-16-7-5-6-12-20-18(16)24/h8-11,16H,3-7,12-13H2,1-2H3,(H,20,24)/t16-/m0/s1.
What are the key properties of (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
(3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one has a molecular weight of 374.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 41466653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).