4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine

C19H22FN7S — CID 133434253

IUPAC4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine
SMILESCC(C)c1nc(Sc2nnc(-c3ccccc3F)n2C2CC2)nc(N(C)C)n1
InChIInChI=1S/C19H22FN7S/c1-11(2)15-21-17(26(3)4)23-18(22-15)28-19-25-24-16(27(19)12-9-10-12)13-7-5-6-8-14(13)20/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRKBVIANCGOKCAQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.94
Rot. Bonds6

About 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine

4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine (PubChem CID 133434253) has the molecular formula C19H22FN7S and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine
PubChem CID133434253
Molecular FormulaC19H22FN7S
Molecular Weight399.50 g/mol
Exact Mass399.16
IUPAC Name4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine
SMILESCC(C)c1nc(Sc2nnc(-c3ccccc3F)n2C2CC2)nc(N(C)C)n1
InChIInChI=1S/C19H22FN7S/c1-11(2)15-21-17(26(3)4)23-18(22-15)28-19-25-24-16(27(19)12-9-10-12)13-7-5-6-8-14(13)20/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRKBVIANCGOKCAQ-UHFFFAOYSA-N
XLogP3.94
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
N,N-dimethyl-4-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-propan-2-yl-1,3,5-triazin-2-amine
CID 133420955
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560126
6-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
CID 133392002
(2R)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7636657
4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 51142856
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 124723701
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
(2R)-N-cyclopentyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7636800
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide
CID 2119660
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16507042
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2112972

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine (CID 133434253) is 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine is CC(C)c1nc(Sc2nnc(-c3ccccc3F)n2C2CC2)nc(N(C)C)n1.
What is the InChIKey of 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine?
The InChIKey is RKBVIANCGOKCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7S/c1-11(2)15-21-17(26(3)4)23-18(22-15)28-19-25-24-16(27(19)12-9-10-12)13-7-5-6-8-14(13)20/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine?
4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine has a molecular weight of 399.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-propan-2-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 133434253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).