3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide

C19H27ClN4O3S — CID 56562290

IUPAC3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
SMILESCCn1c(CCNC(=O)c2cc(Cl)c(OCCC(C)C)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C19H27ClN4O3S/c1-5-24-16(22-23-19(24)28)6-8-21-18(25)13-10-14(20)17(15(11-13)26-4)27-9-7-12(2)3/h10-12H,5-9H2,1-4H3,(H,21,25)(H,23,28)
InChIKeyHKNCEZYKOCAMJJ-UHFFFAOYSA-N
MW426.97 g/mol
LogP4.02
Rot. Bonds10

About 3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide

3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide (PubChem CID 56562290) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
PubChem CID56562290
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC Name3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
SMILESCCn1c(CCNC(=O)c2cc(Cl)c(OCCC(C)C)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C19H27ClN4O3S/c1-5-24-16(22-23-19(24)28)6-8-21-18(25)13-10-14(20)17(15(11-13)26-4)27-9-7-12(2)3/h10-12H,5-9H2,1-4H3,(H,21,25)(H,23,28)
InChIKeyHKNCEZYKOCAMJJ-UHFFFAOYSA-N
XLogP4.02
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(4-fluorophenyl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
CID 18268789
3-chloro-N-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
CID 52792141
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
CID 56535930
3-chloro-4,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 26253252
N-(3-aminobutyl)-3-chloro-5-methoxy-4-propoxybenzamide;hydrochloride
CID 119498520
[2-oxo-2-(propylamino)ethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 7684165
3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249590
3-chloro-5-methoxy-4-propoxy-N-propylbenzamide
CID 7333465
N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride
CID 120508088
3-chloro-5-methoxy-N-(2-methoxy-5-methylphenyl)-4-(3-methylbutoxy)benzamide
CID 26414165
3-chloro-4-ethoxy-N-(3-hydroxypentyl)-5-methoxybenzamide
CID 71848078
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 31288260

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide?
The IUPAC name of 3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide (CID 56562290) is 3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for 3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide?
The canonical SMILES for 3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide is CCn1c(CCNC(=O)c2cc(Cl)c(OCCC(C)C)c(OC)c2)n[nH]c1=S.
What is the InChIKey of 3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide?
The InChIKey is HKNCEZYKOCAMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3S/c1-5-24-16(22-23-19(24)28)6-8-21-18(25)13-10-14(20)17(15(11-13)26-4)27-9-7-12(2)3/h10-12H,5-9H2,1-4H3,(H,21,25)(H,23,28).
What are the key properties of 3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide?
3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide has a molecular weight of 426.97 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 56562290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).