N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C18H20N4O2S2 — CID 97352348

IUPACN-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESC[C@@H](C[S@@](C)=O)N(C)C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C18H20N4O2S2/c1-13(12-26(3)24)21(2)18(23)16-19-17(15-10-7-11-25-15)22(20-16)14-8-5-4-6-9-14/h4-11,13H,12H2,1-3H3/t13-,26+/m0/s1
InChIKeyOJDYDHPLMJMJNO-WHDAMIPWSA-N
MW388.52 g/mol
LogP2.83
Rot. Bonds6

About N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 97352348) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID97352348
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC NameN-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESC[C@@H](C[S@@](C)=O)N(C)C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C18H20N4O2S2/c1-13(12-26(3)24)21(2)18(23)16-19-17(15-10-7-11-25-15)22(20-16)14-8-5-4-6-9-14/h4-11,13H,12H2,1-3H3/t13-,26+/m0/s1
InChIKeyOJDYDHPLMJMJNO-WHDAMIPWSA-N
XLogP2.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
1-(4-fluorophenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 60571326
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
N,N-bis(2-cyanoethyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 47786385
N-benzyl-N-(2-methoxyethyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 35145720
2-[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propanamide
CID 86953681
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 31985102
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518649
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 120656744
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86825664
N-ethyl-1-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30949855

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 97352348) is N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is C[C@@H](C[S@@](C)=O)N(C)C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is OJDYDHPLMJMJNO-WHDAMIPWSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-13(12-26(3)24)21(2)18(23)16-19-17(15-10-7-11-25-15)22(20-16)14-8-5-4-6-9-14/h4-11,13H,12H2,1-3H3/t13-,26+/m0/s1.
What are the key properties of N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 388.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 97352348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).