N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

C13H18N4O2S2 — CID 26346600

IUPACN-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCOCCSc1nnc(CCNC(=O)c2cccs2)n1C
InChIInChI=1S/C13H18N4O2S2/c1-17-11(15-16-13(17)21-9-7-19-2)5-6-14-12(18)10-4-3-8-20-10/h3-4,8H,5-7,9H2,1-2H3,(H,14,18)
InChIKeyRTCZIRYBNOKGHF-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.59
Rot. Bonds8

About N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 26346600) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID26346600
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC NameN-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCOCCSc1nnc(CCNC(=O)c2cccs2)n1C
InChIInChI=1S/C13H18N4O2S2/c1-17-11(15-16-13(17)21-9-7-19-2)5-6-14-12(18)10-4-3-8-20-10/h3-4,8H,5-7,9H2,1-2H3,(H,14,18)
InChIKeyRTCZIRYBNOKGHF-UHFFFAOYSA-N
XLogP1.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26345319
(E)-3-(2-chlorophenyl)-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
CID 126464180
N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 42432536
(2S)-N-(2-methoxyethyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8941980
N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 2958697
N-(3-bromo-4-methoxybutyl)thiophene-2-carboxamide
CID 106245034
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
2-(2-methoxyethylsulfanyl)-1-thiophen-2-ylethanone
CID 43801592
N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 17019474
N-[2-(1-propylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 751300
N-[2-[5-[(3,4-dimethoxybenzoyl)amino]-1-methylbenzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 50751908
N-[2-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 26396980

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 26346600) is N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is COCCSc1nnc(CCNC(=O)c2cccs2)n1C.
What is the InChIKey of N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is RTCZIRYBNOKGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-17-11(15-16-13(17)21-9-7-19-2)5-6-14-12(18)10-4-3-8-20-10/h3-4,8H,5-7,9H2,1-2H3,(H,14,18).
What are the key properties of N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 326.45 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 26346600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).