5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine

C14H8Cl2N6S — CID 90749819

IUPAC5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2cc3c(-c4ccc(Cl)cc4Cl)ncnc3s2)n1
InChIInChI=1S/C14H8Cl2N6S/c15-6-1-2-7(9(16)3-6)11-8-4-10(12-20-14(17)22-21-12)23-13(8)19-5-18-11/h1-5H,(H3,17,20,21,22)
InChIKeyGAULNWGTGNBAFJ-UHFFFAOYSA-N
MW363.23 g/mol
LogP4.03
Rot. Bonds2

About 5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine

5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 90749819) has the molecular formula C14H8Cl2N6S and a molecular weight of 363.23 g/mol. Its IUPAC name is 5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine
PubChem CID90749819
Molecular FormulaC14H8Cl2N6S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2cc3c(-c4ccc(Cl)cc4Cl)ncnc3s2)n1
InChIInChI=1S/C14H8Cl2N6S/c15-6-1-2-7(9(16)3-6)11-8-4-10(12-20-14(17)22-21-12)23-13(8)19-5-18-11/h1-5H,(H3,17,20,21,22)
InChIKeyGAULNWGTGNBAFJ-UHFFFAOYSA-N
XLogP4.03
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine (CID 90749819) is 5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2cc3c(-c4ccc(Cl)cc4Cl)ncnc3s2)n1.
What is the InChIKey of 5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is GAULNWGTGNBAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N6S/c15-6-1-2-7(9(16)3-6)11-8-4-10(12-20-14(17)22-21-12)23-13(8)19-5-18-11/h1-5H,(H3,17,20,21,22).
What are the key properties of 5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine?
5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 363.23 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dichlorophenyl)thieno[2,3-d]pyrimidin-6-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 90749819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).