2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine

C11H18N8S — CID 80891718

IUPAC2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(Sc2n[nH]c(C)n2)nc(N(C)C)n1
InChIInChI=1S/C11H18N8S/c1-5-6-12-8-14-9(19(3)4)16-10(15-8)20-11-13-7(2)17-18-11/h5-6H2,1-4H3,(H,13,17,18)(H,12,14,15,16)
InChIKeyCDBQXIIHNNQMSH-UHFFFAOYSA-N
MW294.39 g/mol
LogP1.34
Rot. Bonds6

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

2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine (PubChem CID 80891718) has the molecular formula C11H18N8S and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine
PubChem CID80891718
Molecular FormulaC11H18N8S
Molecular Weight294.39 g/mol
Exact Mass294.14
IUPAC Name2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(Sc2n[nH]c(C)n2)nc(N(C)C)n1
InChIInChI=1S/C11H18N8S/c1-5-6-12-8-14-9(19(3)4)16-10(15-8)20-11-13-7(2)17-18-11/h5-6H2,1-4H3,(H,13,17,18)(H,12,14,15,16)
InChIKeyCDBQXIIHNNQMSH-UHFFFAOYSA-N
XLogP1.34
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.34
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-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine (CID 80891718) is 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine is CCCNc1nc(Sc2n[nH]c(C)n2)nc(N(C)C)n1.
What is the InChIKey of 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine?
The InChIKey is CDBQXIIHNNQMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N8S/c1-5-6-12-8-14-9(19(3)4)16-10(15-8)20-11-13-7(2)17-18-11/h5-6H2,1-4H3,(H,13,17,18)(H,12,14,15,16).
What are the key properties of 2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine has a molecular weight of 294.39 g/mol, XLogP of 1.34, 6 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-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-N-propyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80891718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).