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

C17H17N5O2S2 — CID 986499

IUPACN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C17H17N5O2S2/c1-22-14(10-18-16(24)13-8-5-9-25-13)20-21-17(22)26-11-15(23)19-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,24)(H,19,23)
InChIKeyFTWZJTGDELZLRD-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.54
Rot. Bonds7

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

N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 986499) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID986499
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC NameN-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C17H17N5O2S2/c1-22-14(10-18-16(24)13-8-5-9-25-13)20-21-17(22)26-11-15(23)19-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,24)(H,19,23)
InChIKeyFTWZJTGDELZLRD-UHFFFAOYSA-N
XLogP2.54
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 986499) is N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is Cn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is FTWZJTGDELZLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-22-14(10-18-16(24)13-8-5-9-25-13)20-21-17(22)26-11-15(23)19-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,18,24)(H,19,23).
What are the key properties of N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 986499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).