3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile

C10H11ClN8 — CID 62863601

IUPAC3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C10H11ClN8/c1-7(3-12)4-18(2)9-15-8(11)16-10(17-9)19-6-13-5-14-19/h5-7H,4H2,1-2H3
InChIKeyDVGZJHCMBFJDLD-UHFFFAOYSA-N
MW278.71 g/mol
LogP0.70
Rot. Bonds4

About 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile

3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile (PubChem CID 62863601) has the molecular formula C10H11ClN8 and a molecular weight of 278.71 g/mol. Its IUPAC name is 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile
PubChem CID62863601
Molecular FormulaC10H11ClN8
Molecular Weight278.71 g/mol
Exact Mass278.08
IUPAC Name3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C10H11ClN8/c1-7(3-12)4-18(2)9-15-8(11)16-10(17-9)19-6-13-5-14-19/h5-7H,4H2,1-2H3
InChIKeyDVGZJHCMBFJDLD-UHFFFAOYSA-N
XLogP0.70
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile with MolForge

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Related Compounds

2-methyl-3-[methyl-[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 80809894
4-chloro-N-methyl-N-(3-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864601
N-butyl-4-chloro-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62870174
4-chloro-N-ethyl-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62868704
3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-ethylamino]-2-methylpropanenitrile
CID 80806479
4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869350
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-N-propan-2-ylacetamide
CID 62863952
4-chloro-N-ethyl-N-(2-methylbutyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 79470430
4-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864252
4-chloro-N-methyl-N-(pyridin-3-ylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864391
4-chloro-N-methyl-N-(1-thiophen-2-ylethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864288
3-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile
CID 80811299

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile (CID 62863601) is 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)c1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile?
The InChIKey is DVGZJHCMBFJDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN8/c1-7(3-12)4-18(2)9-15-8(11)16-10(17-9)19-6-13-5-14-19/h5-7H,4H2,1-2H3.
What are the key properties of 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile?
3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile has a molecular weight of 278.71 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62863601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).