N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H23ClN4O4S2 — CID 16575936

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nnc(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C18H23ClN4O4S2/c1-10-7-14(15(27-4)8-13(10)19)20-17(24)11(2)28-18-22-21-16(23(18)3)12-5-6-29(25,26)9-12/h7-8,11-12H,5-6,9H2,1-4H3,(H,20,24)
InChIKeyBOPNHTACKUGVCZ-UHFFFAOYSA-N
MW458.99 g/mol
LogP2.81
Rot. Bonds6

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16575936) has the molecular formula C18H23ClN4O4S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16575936
Molecular FormulaC18H23ClN4O4S2
Molecular Weight458.99 g/mol
Exact Mass458.08
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nnc(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C18H23ClN4O4S2/c1-10-7-14(15(27-4)8-13(10)19)20-17(24)11(2)28-18-22-21-16(23(18)3)12-5-6-29(25,26)9-12/h7-8,11-12H,5-6,9H2,1-4H3,(H,20,24)
InChIKeyBOPNHTACKUGVCZ-UHFFFAOYSA-N
XLogP2.81
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46671199
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426825
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46659881
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419970
N-(2-butan-2-ylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55426788
(2R)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9390191
N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24558708
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 46642266
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426822
N-(2,5-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46672959
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559216
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 16575899

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16575936) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1nnc(C2CCS(=O)(=O)C2)n1C.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is BOPNHTACKUGVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S2/c1-10-7-14(15(27-4)8-13(10)19)20-17(24)11(2)28-18-22-21-16(23(18)3)12-5-6-29(25,26)9-12/h7-8,11-12H,5-6,9H2,1-4H3,(H,20,24).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 458.99 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16575936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).