2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine

C15H18N8S — CID 42889765

IUPAC2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESCC(Sc1ncn(-c2ccccc2)n1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C15H18N8S/c1-10(12-18-13(16)20-14(19-12)22(2)3)24-15-17-9-23(21-15)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,16,18,19,20)
InChIKeyVRCLDNWTGBCKBT-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.95
Rot. Bonds5

About 2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine

2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 42889765) has the molecular formula C15H18N8S and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID42889765
Molecular FormulaC15H18N8S
Molecular Weight342.43 g/mol
Exact Mass342.14
IUPAC Name2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESCC(Sc1ncn(-c2ccccc2)n1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C15H18N8S/c1-10(12-18-13(16)20-14(19-12)22(2)3)24-15-17-9-23(21-15)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,16,18,19,20)
InChIKeyVRCLDNWTGBCKBT-UHFFFAOYSA-N
XLogP1.95
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine (CID 42889765) is 2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine is CC(Sc1ncn(-c2ccccc2)n1)c1nc(N)nc(N(C)C)n1.
What is the InChIKey of 2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is VRCLDNWTGBCKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8S/c1-10(12-18-13(16)20-14(19-12)22(2)3)24-15-17-9-23(21-15)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,16,18,19,20).
What are the key properties of 2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 342.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-[1-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 42889765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).