4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine

C15H14ClN5S2 — CID 118121878

IUPAC4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C)cc(C)c3)n2)n1
InChIInChI=1S/C15H14ClN5S2/c1-8-4-9(2)6-10(5-8)13-19-15(21-20-13)23-12-7-11(16)17-14(18-12)22-3/h4-7H,1-3H3,(H,19,20,21)
InChIKeyBQHYELAKLVACDQ-UHFFFAOYSA-N
MW363.90 g/mol
LogP4.41
Rot. Bonds4

About 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine

4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (PubChem CID 118121878) has the molecular formula C15H14ClN5S2 and a molecular weight of 363.90 g/mol. Its IUPAC name is 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
PubChem CID118121878
Molecular FormulaC15H14ClN5S2
Molecular Weight363.90 g/mol
Exact Mass363.04
IUPAC Name4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C)cc(C)c3)n2)n1
InChIInChI=1S/C15H14ClN5S2/c1-8-4-9(2)6-10(5-8)13-19-15(21-20-13)23-12-7-11(16)17-14(18-12)22-3/h4-7H,1-3H3,(H,19,20,21)
InChIKeyBQHYELAKLVACDQ-UHFFFAOYSA-N
XLogP4.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (CID 118121878) is 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is CSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C)cc(C)c3)n2)n1.
What is the InChIKey of 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
The InChIKey is BQHYELAKLVACDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5S2/c1-8-4-9(2)6-10(5-8)13-19-15(21-20-13)23-12-7-11(16)17-14(18-12)22-3/h4-7H,1-3H3,(H,19,20,21).
What are the key properties of 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?
4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine has a molecular weight of 363.90 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 118121878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).