1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C19H19FN6S2 — CID 133408324

IUPAC1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCc1cc2c(Sc3nnc(C(C)N(C)C)n3-c3ccc(F)cc3)ncnc2s1
InChIInChI=1S/C19H19FN6S2/c1-11-9-15-17(27-11)21-10-22-18(15)28-19-24-23-16(12(2)25(3)4)26(19)14-7-5-13(20)6-8-14/h5-10,12H,1-4H3
InChIKeyMZVOLCTZHZTTKU-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.49
Rot. Bonds5

About 1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 133408324) has the molecular formula C19H19FN6S2 and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID133408324
Molecular FormulaC19H19FN6S2
Molecular Weight414.54 g/mol
Exact Mass414.11
IUPAC Name1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESCc1cc2c(Sc3nnc(C(C)N(C)C)n3-c3ccc(F)cc3)ncnc2s1
InChIInChI=1S/C19H19FN6S2/c1-11-9-15-17(27-11)21-10-22-18(15)28-19-24-23-16(12(2)25(3)4)26(19)14-7-5-13(20)6-8-14/h5-10,12H,1-4H3
InChIKeyMZVOLCTZHZTTKU-UHFFFAOYSA-N
XLogP4.49
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1R)-1-[5-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 31540184
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-6-methylthieno[2,3-d]pyrimidine
CID 133408670
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7249747
4-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 24567054
(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7256939
3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249783
3-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249781
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 7257035
(1R)-1-[4-(4-fluorophenyl)-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249517
(1R)-1-[4-(4-fluorophenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249793
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 9323323
1-[4-(4-fluorophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 17476688

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 133408324) is 1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is Cc1cc2c(Sc3nnc(C(C)N(C)C)n3-c3ccc(F)cc3)ncnc2s1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is MZVOLCTZHZTTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6S2/c1-11-9-15-17(27-11)21-10-22-18(15)28-19-24-23-16(12(2)25(3)4)26(19)14-7-5-13(20)6-8-14/h5-10,12H,1-4H3.
What are the key properties of 1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 414.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-5-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 133408324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).