2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine

C18H12Cl4N8S — CID 124544078

IUPAC2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine
SMILESCn1cnnc1Sc1nc(Nc2ccc(Cl)cc2Cl)nc(Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H12Cl4N8S/c1-30-8-23-29-18(30)31-17-27-15(24-13-4-2-9(19)6-11(13)21)26-16(28-17)25-14-5-3-10(20)7-12(14)22/h2-8H,1H3,(H2,24,25,26,27,28)
InChIKeyHNLWVFZQNBHEAV-UHFFFAOYSA-N
MW514.23 g/mol
LogP6.25
Rot. Bonds6

About 2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine (PubChem CID 124544078) has the molecular formula C18H12Cl4N8S and a molecular weight of 514.23 g/mol. Its IUPAC name is 2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine
PubChem CID124544078
Molecular FormulaC18H12Cl4N8S
Molecular Weight514.23 g/mol
Exact Mass511.97
IUPAC Name2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine
SMILESCn1cnnc1Sc1nc(Nc2ccc(Cl)cc2Cl)nc(Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H12Cl4N8S/c1-30-8-23-29-18(30)31-17-27-15(24-13-4-2-9(19)6-11(13)21)26-16(28-17)25-14-5-3-10(20)7-12(14)22/h2-8H,1H3,(H2,24,25,26,27,28)
InChIKeyHNLWVFZQNBHEAV-UHFFFAOYSA-N
XLogP6.25
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.23
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine (CID 124544078) is 2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine is Cn1cnnc1Sc1nc(Nc2ccc(Cl)cc2Cl)nc(Nc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is HNLWVFZQNBHEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4N8S/c1-30-8-23-29-18(30)31-17-27-15(24-13-4-2-9(19)6-11(13)21)26-16(28-17)25-14-5-3-10(20)7-12(14)22/h2-8H,1H3,(H2,24,25,26,27,28).
What are the key properties of 2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 514.23 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(2,4-dichlorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 124544078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).