2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine

C11H15N5S2 — CID 2145072

IUPAC2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
SMILESCCCSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C11H15N5S2/c1-3-7-17-11-15-14-9(16(11)2)8-18-10-12-5-4-6-13-10/h4-6H,3,7-8H2,1-2H3
InChIKeySYZCSARSSLSBBI-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.40
Rot. Bonds6

About 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine

2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine (PubChem CID 2145072) has the molecular formula C11H15N5S2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
PubChem CID2145072
Molecular FormulaC11H15N5S2
Molecular Weight281.41 g/mol
Exact Mass281.08
IUPAC Name2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
SMILESCCCSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C11H15N5S2/c1-3-7-17-11-15-14-9(16(11)2)8-18-10-12-5-4-6-13-10/h4-6H,3,7-8H2,1-2H3
InChIKeySYZCSARSSLSBBI-UHFFFAOYSA-N
XLogP2.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine (CID 2145072) is 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine is CCCSc1nnc(CSc2ncccn2)n1C.
What is the InChIKey of 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine?
The InChIKey is SYZCSARSSLSBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S2/c1-3-7-17-11-15-14-9(16(11)2)8-18-10-12-5-4-6-13-10/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine?
2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine has a molecular weight of 281.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 2145072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).