3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile

C12H17N9 — CID 80787973

IUPAC3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile
SMILESCCNc1nc(N(CC)CCC#N)nc(-n2cncn2)n1
InChIInChI=1S/C12H17N9/c1-3-15-10-17-11(20(4-2)7-5-6-13)19-12(18-10)21-9-14-8-16-21/h8-9H,3-5,7H2,1-2H3,(H,15,17,18,19)
InChIKeyAUMQAMFNMFKGRC-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.62
Rot. Bonds7

About 3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile

3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile (PubChem CID 80787973) has the molecular formula C12H17N9 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile
PubChem CID80787973
Molecular FormulaC12H17N9
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile
SMILESCCNc1nc(N(CC)CCC#N)nc(-n2cncn2)n1
InChIInChI=1S/C12H17N9/c1-3-15-10-17-11(20(4-2)7-5-6-13)19-12(18-10)21-9-14-8-16-21/h8-9H,3-5,7H2,1-2H3,(H,15,17,18,19)
InChIKeyAUMQAMFNMFKGRC-UHFFFAOYSA-N
XLogP0.62
TPSA108.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
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

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Related Compounds

3-[[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-methylamino]butanenitrile
CID 80814293
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
3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]-propan-2-ylamino]propanenitrile
CID 80900254
4-(2,2-dimethylhydrazinyl)-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 83025136
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
2-N,4-N-diethyl-4-N-propyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80774055
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
N-ethyl-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
CID 80900792
N-ethyl-4-(3-fluoro-4-pyridinyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 104739327
2-N-ethyl-4-N-methyl-4-N-(oxolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 82751417
4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869350
N-propyl-4,6-bis(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853504

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile (CID 80787973) is 3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile is CCNc1nc(N(CC)CCC#N)nc(-n2cncn2)n1.
What is the InChIKey of 3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile?
The InChIKey is AUMQAMFNMFKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N9/c1-3-15-10-17-11(20(4-2)7-5-6-13)19-12(18-10)21-9-14-8-16-21/h8-9H,3-5,7H2,1-2H3,(H,15,17,18,19).
What are the key properties of 3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile?
3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile has a molecular weight of 287.33 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-(ethylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanenitrile is sourced from PubChem (CID 80787973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).