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

C14H12ClN5S — CID 118121852

IUPAC4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCc1cc(C)cc(-c2nc(Sc3cc(Cl)ncn3)n[nH]2)c1
InChIInChI=1S/C14H12ClN5S/c1-8-3-9(2)5-10(4-8)13-18-14(20-19-13)21-12-6-11(15)16-7-17-12/h3-7H,1-2H3,(H,18,19,20)
InChIKeyFOJKOAQMGCSTRN-UHFFFAOYSA-N
MW317.81 g/mol
LogP3.68
Rot. Bonds3

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

4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 118121852) has the molecular formula C14H12ClN5S and a molecular weight of 317.81 g/mol. Its IUPAC name is 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
PubChem CID118121852
Molecular FormulaC14H12ClN5S
Molecular Weight317.81 g/mol
Exact Mass317.05
IUPAC Name4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCc1cc(C)cc(-c2nc(Sc3cc(Cl)ncn3)n[nH]2)c1
InChIInChI=1S/C14H12ClN5S/c1-8-3-9(2)5-10(4-8)13-18-14(20-19-13)21-12-6-11(15)16-7-17-12/h3-7H,1-2H3,(H,18,19,20)
InChIKeyFOJKOAQMGCSTRN-UHFFFAOYSA-N
XLogP3.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]pyrimidine?
The IUPAC name of 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 118121852) is 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.
What is the SMILES notation for 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The canonical SMILES for 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is Cc1cc(C)cc(-c2nc(Sc3cc(Cl)ncn3)n[nH]2)c1.
What is the InChIKey of 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The InChIKey is FOJKOAQMGCSTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5S/c1-8-3-9(2)5-10(4-8)13-18-14(20-19-13)21-12-6-11(15)16-7-17-12/h3-7H,1-2H3,(H,18,19,20).
What are the key properties of 4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 317.81 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]pyrimidine is sourced from PubChem (CID 118121852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).