3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride

C13H16ClFN3S- — CID 45108796

IUPAC3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
SMILESFc1cccc(CSC2=NCN(C3CC3)CN2)c1.[Cl-]
InChIInChI=1S/C13H16FN3S.ClH/c14-11-3-1-2-10(6-11)7-18-13-15-8-17(9-16-13)12-4-5-12;/h1-3,6,12H,4-5,7-9H2,(H,15,16);1H/p-1
InChIKeyJCQBRAOKTBKXGW-UHFFFAOYSA-M
MW300.81 g/mol
LogP-0.60
Rot. Bonds3

About 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride

3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride (PubChem CID 45108796) has the molecular formula C13H16ClFN3S- and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride.

Molecular Properties

Compound Name3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
PubChem CID45108796
Molecular FormulaC13H16ClFN3S-
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
SMILESFc1cccc(CSC2=NCN(C3CC3)CN2)c1.[Cl-]
InChIInChI=1S/C13H16FN3S.ClH/c14-11-3-1-2-10(6-11)7-18-13-15-8-17(9-16-13)12-4-5-12;/h1-3,6,12H,4-5,7-9H2,(H,15,16);1H/p-1
InChIKeyJCQBRAOKTBKXGW-UHFFFAOYSA-M
XLogP-0.60
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660679
4-fluorobenzyl N'-cyano-N-propan-2-ylcarbamimidothioate
CID 660446
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2806733
3-ethyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806734
3-tert-butyl-6-[(4-methylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806862
3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2798319
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-2,4-dihydro-1H-1,3,5-triazine
CID 2798323
3-(cyclopropylmethyl)-6-[[2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560858
3-Cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
CID 6933651
6-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
CID 6933653
2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
CID 8875433
5-cyclopropyl-N-[1-(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-thiazol-2-amine
CID 55171604

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
The IUPAC name of 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride (CID 45108796) is 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride.
What is the SMILES notation for 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
The canonical SMILES for 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride is Fc1cccc(CSC2=NCN(C3CC3)CN2)c1.[Cl-].
What is the InChIKey of 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
The InChIKey is JCQBRAOKTBKXGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16FN3S.ClH/c14-11-3-1-2-10(6-11)7-18-13-15-8-17(9-16-13)12-4-5-12;/h1-3,6,12H,4-5,7-9H2,(H,15,16);1H/p-1.
What are the key properties of 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride?
3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride has a molecular weight of 300.81 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride is sourced from PubChem (CID 45108796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).