2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine

C12H11ClFN5S — CID 79081041

IUPAC2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine
SMILESFc1cnc(Cl)nc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H11ClFN5S/c13-11-15-5-8(14)10(16-11)20-12-18-17-9(6-1-2-6)19(12)7-3-4-7/h5-7H,1-4H2
InChIKeyJARADORZGCYJPN-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.22
Rot. Bonds4

About 2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine

2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine (PubChem CID 79081041) has the molecular formula C12H11ClFN5S and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine
PubChem CID79081041
Molecular FormulaC12H11ClFN5S
Molecular Weight311.77 g/mol
Exact Mass311.04
IUPAC Name2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine
SMILESFc1cnc(Cl)nc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H11ClFN5S/c13-11-15-5-8(14)10(16-11)20-12-18-17-9(6-1-2-6)19(12)7-3-4-7/h5-7H,1-4H2
InChIKeyJARADORZGCYJPN-UHFFFAOYSA-N
XLogP3.22
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-fluoropyrimidine
CID 79075265
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 79076626
2-Chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-5-fluoropyrimidine
CID 79076831
2-Chloro-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine
CID 79076835
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine
CID 80872852
4-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine
CID 80873220
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-5-fluoropyrimidin-2-amine
CID 80888934
4-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-amine
CID 80889287
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-methylpyrimidin-2-amine
CID 80889369
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-N-propylpyrimidin-2-amine
CID 80889536
4-(1-Cyclopropyltetrazol-5-yl)sulfanyl-5-fluoropyrimidin-2-amine
CID 80893104
[4-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidin-2-yl]hydrazine
CID 80925207

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine?
The IUPAC name of 2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine (CID 79081041) is 2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine.
What is the SMILES notation for 2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine?
The canonical SMILES for 2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine is Fc1cnc(Cl)nc1Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine?
The InChIKey is JARADORZGCYJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN5S/c13-11-15-5-8(14)10(16-11)20-12-18-17-9(6-1-2-6)19(12)7-3-4-7/h5-7H,1-4H2.
What are the key properties of 2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine?
2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine has a molecular weight of 311.77 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoropyrimidine is sourced from PubChem (CID 79081041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).