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

C12H17N9 — CID 80814293

IUPAC3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile
SMILESCCNc1nc(N(C)C(C)CC#N)nc(-n2cncn2)n1
InChIInChI=1S/C12H17N9/c1-4-15-10-17-11(20(3)9(2)5-6-13)19-12(18-10)21-8-14-7-16-21/h7-9H,4-5H2,1-3H3,(H,15,17,18,19)
InChIKeyDCIGJUHZSABMME-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.62
Rot. Bonds6

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

3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile (PubChem CID 80814293) has the molecular formula C12H17N9 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile
PubChem CID80814293
Molecular FormulaC12H17N9
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile
SMILESCCNc1nc(N(C)C(C)CC#N)nc(-n2cncn2)n1
InChIInChI=1S/C12H17N9/c1-4-15-10-17-11(20(3)9(2)5-6-13)19-12(18-10)21-8-14-7-16-21/h7-9H,4-5H2,1-3H3,(H,15,17,18,19)
InChIKeyDCIGJUHZSABMME-UHFFFAOYSA-N
XLogP0.62
TPSA108.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-N-ethyl-4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 115988800
3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 80787973
4-N-methyl-4-N-propan-2-yl-2-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80764201
4-N-butyl-2-N-ethyl-4-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80753902
4-(2,2-dimethylhydrazinyl)-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 83025136
4-N-(1-methoxypropan-2-yl)-2-N,4-N-dimethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80809298
N-ethyl-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80885559
3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-propan-2-ylamino]propanenitrile
CID 80900254
2-methyl-3-[methyl-[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 80809894
4-N-ethyl-2-N-(2-propan-2-yloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 104767007
4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80810899
2-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanamide
CID 80788657

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile?
The IUPAC name of 3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile (CID 80814293) is 3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile is CCNc1nc(N(C)C(C)CC#N)nc(-n2cncn2)n1.
What is the InChIKey of 3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile?
The InChIKey is DCIGJUHZSABMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N9/c1-4-15-10-17-11(20(3)9(2)5-6-13)19-12(18-10)21-8-14-7-16-21/h7-9H,4-5H2,1-3H3,(H,15,17,18,19).
What are the key properties of 3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile?
3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile has a molecular weight of 287.33 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile is sourced from PubChem (CID 80814293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).