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

C14H16N8S — CID 2224815

IUPAC2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1
InChIInChI=1S/C14H16N8S/c1-22(2)13-17-10(16-12(15)19-13)8-23-14-18-11(20-21-14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,18,20,21)(H2,15,16,17,19)
InChIKeyOOEYAIQTMIWBEP-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.60
Rot. Bonds5

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

2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 2224815) has the molecular formula C14H16N8S and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID2224815
Molecular FormulaC14H16N8S
Molecular Weight328.41 g/mol
Exact Mass328.12
IUPAC Name2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1
InChIInChI=1S/C14H16N8S/c1-22(2)13-17-10(16-12(15)19-13)8-23-14-18-11(20-21-14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,18,20,21)(H2,15,16,17,19)
InChIKeyOOEYAIQTMIWBEP-UHFFFAOYSA-N
XLogP1.60
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 2224815) is 2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(CSc2n[nH]c(-c3ccccc3)n2)n1.
What is the InChIKey of 2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is OOEYAIQTMIWBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8S/c1-22(2)13-17-10(16-12(15)19-13)8-23-14-18-11(20-21-14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,18,20,21)(H2,15,16,17,19).
What are the key properties of 2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 328.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2224815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).