2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine

C17H17N5S — CID 126829819

IUPAC2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine
SMILESCC(Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ncccn1
InChIInChI=1S/C17H17N5S/c1-12(15-18-10-5-11-19-15)23-17-20-16(13-8-9-13)22(21-17)14-6-3-2-4-7-14/h2-7,10-13H,8-9H2,1H3
InChIKeyXQDRIMKGULSGJD-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.79
Rot. Bonds5

About 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine

2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine (PubChem CID 126829819) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine.

Molecular Properties

Compound Name2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine
PubChem CID126829819
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine
SMILESCC(Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ncccn1
InChIInChI=1S/C17H17N5S/c1-12(15-18-10-5-11-19-15)23-17-20-16(13-8-9-13)22(21-17)14-6-3-2-4-7-14/h2-7,10-13H,8-9H2,1H3
InChIKeyXQDRIMKGULSGJD-UHFFFAOYSA-N
XLogP3.79
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine?
The IUPAC name of 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine (CID 126829819) is 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine.
What is the SMILES notation for 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine?
The canonical SMILES for 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine is CC(Sc1nc(C2CC2)n(-c2ccccc2)n1)c1ncccn1.
What is the InChIKey of 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine?
The InChIKey is XQDRIMKGULSGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S/c1-12(15-18-10-5-11-19-15)23-17-20-16(13-8-9-13)22(21-17)14-6-3-2-4-7-14/h2-7,10-13H,8-9H2,1H3.
What are the key properties of 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine?
2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine has a molecular weight of 323.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine is sourced from PubChem (CID 126829819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).