2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine

C19H22F3N7S — CID 3248059

IUPAC2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1cc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2C)nc(N(C)C)n1
InChIInChI=1S/C19H22F3N7S/c1-27(2)15-10-14(23-17(24-15)28(3)4)16-25-26-18(29(16)5)30-11-12-7-6-8-13(9-12)19(20,21)22/h6-10H,11H2,1-5H3
InChIKeyYXFSBCSULHWBEA-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.72
Rot. Bonds6

About 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine

2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine (PubChem CID 3248059) has the molecular formula C19H22F3N7S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine
PubChem CID3248059
Molecular FormulaC19H22F3N7S
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1cc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2C)nc(N(C)C)n1
InChIInChI=1S/C19H22F3N7S/c1-27(2)15-10-14(23-17(24-15)28(3)4)16-25-26-18(29(16)5)30-11-12-7-6-8-13(9-12)19(20,21)22/h6-10H,11H2,1-5H3
InChIKeyYXFSBCSULHWBEA-UHFFFAOYSA-N
XLogP3.72
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727255
3-(3,4-dimethoxyphenyl)-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730880
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17303270
3-[(3,5-dimethylphenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 21165865
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione
CID 7287653
3-(furan-2-yl)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724445
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
3-(4-methoxyphenyl)-4-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2436128
3-(5-bromofuran-2-yl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724684

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine (CID 3248059) is 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine is CN(C)c1cc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2C)nc(N(C)C)n1.
What is the InChIKey of 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine?
The InChIKey is YXFSBCSULHWBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7S/c1-27(2)15-10-14(23-17(24-15)28(3)4)16-25-26-18(29(16)5)30-11-12-7-6-8-13(9-12)19(20,21)22/h6-10H,11H2,1-5H3.
What are the key properties of 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine?
2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine has a molecular weight of 437.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N-tetramethyl-6-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 3248059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).