1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C12H14F3N5OS2 — CID 74250558

IUPAC1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nnc(SCCCNC(=O)c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C12H14F3N5OS2/c1-7-17-18-11(23-7)22-5-3-4-16-10(21)8-6-9(12(13,14)15)19-20(8)2/h6H,3-5H2,1-2H3,(H,16,21)
InChIKeyWHZXKRDMBIYWFB-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.51
Rot. Bonds6

About 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 74250558) has the molecular formula C12H14F3N5OS2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID74250558
Molecular FormulaC12H14F3N5OS2
Molecular Weight365.41 g/mol
Exact Mass365.06
IUPAC Name1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nnc(SCCCNC(=O)c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C12H14F3N5OS2/c1-7-17-18-11(23-7)22-5-3-4-16-10(21)8-6-9(12(13,14)15)19-20(8)2/h6H,3-5H2,1-2H3,(H,16,21)
InChIKeyWHZXKRDMBIYWFB-UHFFFAOYSA-N
XLogP2.51
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.51
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

N-butyl-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480290
1-methyl-N-[3-(5-methylpyrazol-1-yl)propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480219
(2S)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-pyrazol-1-ylpropanamide
CID 126433936
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]thiadiazole-4-carboxamide
CID 46998399
1,3-dimethyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxopyrimidine-4-carboxamide
CID 72869883
4-chloro-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1H-pyrrole-2-carboxamide
CID 77084955
2-hydroxy-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-4-(tetrazol-1-yl)benzamide
CID 131939802
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 46995282
4-chloro-1-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrazole-3-carboxamide
CID 131916418
2-ethyl-4-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1,3-thiazole-5-carboxamide
CID 74236937
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 72913970
3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 78897064

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 74250558) is 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1nnc(SCCCNC(=O)c2cc(C(F)(F)F)nn2C)s1.
What is the InChIKey of 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WHZXKRDMBIYWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5OS2/c1-7-17-18-11(23-7)22-5-3-4-16-10(21)8-6-9(12(13,14)15)19-20(8)2/h6H,3-5H2,1-2H3,(H,16,21).
What are the key properties of 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 74250558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).