N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C17H16ClN5O2S2 — CID 986502

IUPACN-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H16ClN5O2S2/c1-23-14(9-19-16(25)13-6-3-7-26-13)21-22-17(23)27-10-15(24)20-12-5-2-4-11(18)8-12/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24)
InChIKeyBQIYWFUQXZICPV-UHFFFAOYSA-N
MW421.94 g/mol
LogP3.19
Rot. Bonds7

About N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 986502) has the molecular formula C17H16ClN5O2S2 and a molecular weight of 421.94 g/mol. Its IUPAC name is N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID986502
Molecular FormulaC17H16ClN5O2S2
Molecular Weight421.94 g/mol
Exact Mass421.04
IUPAC NameN-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H16ClN5O2S2/c1-23-14(9-19-16(25)13-6-3-7-26-13)21-22-17(23)27-10-15(24)20-12-5-2-4-11(18)8-12/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24)
InChIKeyBQIYWFUQXZICPV-UHFFFAOYSA-N
XLogP3.19
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 986502) is N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is Cn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is BQIYWFUQXZICPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S2/c1-23-14(9-19-16(25)13-6-3-7-26-13)21-22-17(23)27-10-15(24)20-12-5-2-4-11(18)8-12/h2-8H,9-10H2,1H3,(H,19,25)(H,20,24).
What are the key properties of N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 421.94 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 986502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).