3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

C17H23ClN4O2S — CID 29252467

IUPAC3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCOc1ccc(Cl)cc1CSc1nnc(CCC(N)=O)n1CC(C)C
InChIInChI=1S/C17H23ClN4O2S/c1-11(2)9-22-16(7-6-15(19)23)20-21-17(22)25-10-12-8-13(18)4-5-14(12)24-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,19,23)
InChIKeyIXWVWWISERZVMW-UHFFFAOYSA-N
MW382.92 g/mol
LogP3.31
Rot. Bonds9

About 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 29252467) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID29252467
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCOc1ccc(Cl)cc1CSc1nnc(CCC(N)=O)n1CC(C)C
InChIInChI=1S/C17H23ClN4O2S/c1-11(2)9-22-16(7-6-15(19)23)20-21-17(22)25-10-12-8-13(18)4-5-14(12)24-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,19,23)
InChIKeyIXWVWWISERZVMW-UHFFFAOYSA-N
XLogP3.31
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624090
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963340
3-[5-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385687
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 46626061
3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 51202626
3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 46822901
3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385662
3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46822650
2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 55425202
3-[5-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8964285
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47119486
3-[4-(2-methylpropyl)-5-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55385710

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 29252467) is 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is COc1ccc(Cl)cc1CSc1nnc(CCC(N)=O)n1CC(C)C.
What is the InChIKey of 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is IXWVWWISERZVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S/c1-11(2)9-22-16(7-6-15(19)23)20-21-17(22)25-10-12-8-13(18)4-5-14(12)24-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H2,19,23).
What are the key properties of 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 382.92 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 29252467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).