4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine

C14H12ClN5S2 — CID 133432670

IUPAC4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
SMILESCn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1-c1cccs1
InChIInChI=1S/C14H12ClN5S2/c1-20-13(9-3-2-6-21-9)18-19-14(20)22-11-7-10(15)16-12(17-11)8-4-5-8/h2-3,6-8H,4-5H2,1H3
InChIKeyUMCFQBPDVJXAPJ-UHFFFAOYSA-N
MW349.87 g/mol
LogP4.02
Rot. Bonds4

About 4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine

4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine (PubChem CID 133432670) has the molecular formula C14H12ClN5S2 and a molecular weight of 349.87 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
PubChem CID133432670
Molecular FormulaC14H12ClN5S2
Molecular Weight349.87 g/mol
Exact Mass349.02
IUPAC Name4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
SMILESCn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1-c1cccs1
InChIInChI=1S/C14H12ClN5S2/c1-20-13(9-3-2-6-21-9)18-19-14(20)22-11-7-10(15)16-12(17-11)8-4-5-8/h2-3,6-8H,4-5H2,1H3
InChIKeyUMCFQBPDVJXAPJ-UHFFFAOYSA-N
XLogP4.02
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine (CID 133432670) is 4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine is Cn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1-c1cccs1.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
The InChIKey is UMCFQBPDVJXAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5S2/c1-20-13(9-3-2-6-21-9)18-19-14(20)22-11-7-10(15)16-12(17-11)8-4-5-8/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine?
4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine has a molecular weight of 349.87 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine is sourced from PubChem (CID 133432670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).