2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine

C18H23ClN8S — CID 39841738

IUPAC2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC[C@H](C)Nc1nc(N(C)C)nc(-n2cnc(SCc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C18H23ClN8S/c1-5-12(2)21-15-22-16(26(3)4)24-17(23-15)27-11-20-18(25-27)28-10-13-6-8-14(19)9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,21,22,23,24)/t12-/m0/s1
InChIKeyZKEOJJBZMBZXEA-LBPRGKRZSA-N
MW418.96 g/mol
LogP3.67
Rot. Bonds8

About 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine

2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 39841738) has the molecular formula C18H23ClN8S and a molecular weight of 418.96 g/mol. Its IUPAC name is 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID39841738
Molecular FormulaC18H23ClN8S
Molecular Weight418.96 g/mol
Exact Mass418.15
IUPAC Name2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC[C@H](C)Nc1nc(N(C)C)nc(-n2cnc(SCc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C18H23ClN8S/c1-5-12(2)21-15-22-16(26(3)4)24-17(23-15)27-11-20-18(25-27)28-10-13-6-8-14(19)9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,21,22,23,24)/t12-/m0/s1
InChIKeyZKEOJJBZMBZXEA-LBPRGKRZSA-N
XLogP3.67
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.96
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 39841738) is 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine is CC[C@H](C)Nc1nc(N(C)C)nc(-n2cnc(SCc3ccc(Cl)cc3)n2)n1.
What is the InChIKey of 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is ZKEOJJBZMBZXEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23ClN8S/c1-5-12(2)21-15-22-16(26(3)4)24-17(23-15)27-11-20-18(25-27)28-10-13-6-8-14(19)9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,21,22,23,24)/t12-/m0/s1.
What are the key properties of 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine?
2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 418.96 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S)-butan-2-yl]-6-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-1-yl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 39841738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).