2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C11H13N9S — CID 80813858

IUPAC2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1csc(CCNc2nc(N)nc(-n3cncn3)n2)n1
InChIInChI=1S/C11H13N9S/c1-7-4-21-8(16-7)2-3-14-10-17-9(12)18-11(19-10)20-6-13-5-15-20/h4-6H,2-3H2,1H3,(H3,12,14,17,18,19)
InChIKeyANLTVTLGSPNETI-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.45
Rot. Bonds5

About 2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 80813858) has the molecular formula C11H13N9S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID80813858
Molecular FormulaC11H13N9S
Molecular Weight303.36 g/mol
Exact Mass303.10
IUPAC Name2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCc1csc(CCNc2nc(N)nc(-n3cncn3)n2)n1
InChIInChI=1S/C11H13N9S/c1-7-4-21-8(16-7)2-3-14-10-17-9(12)18-11(19-10)20-6-13-5-15-20/h4-6H,2-3H2,1H3,(H3,12,14,17,18,19)
InChIKeyANLTVTLGSPNETI-UHFFFAOYSA-N
XLogP0.45
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-N-[2-(1,3-thiazol-4-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80846480
2-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80807311
3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
CID 80814266
2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80814258
2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate
CID 83215607
2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80835736
2-N-[2-(dimethylamino)-2-methylpropyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80812261
2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80770243
3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 80841727
2-N,4-N-dipropyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765612
N-propyl-4,6-bis(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853504
2-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80766436

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 80813858) is 2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is Cc1csc(CCNc2nc(N)nc(-n3cncn3)n2)n1.
What is the InChIKey of 2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ANLTVTLGSPNETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N9S/c1-7-4-21-8(16-7)2-3-14-10-17-9(12)18-11(19-10)20-6-13-5-15-20/h4-6H,2-3H2,1H3,(H3,12,14,17,18,19).
What are the key properties of 2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 303.36 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80813858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).