ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

C54H89N31 — CID 159134399

IUPACethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESCC.CC.CC.CC.CC.CCNc1nc(N)n(-c2ccncc2)n1.CCNc1nc(N)n(-c2ccncc2)n1.CCNc1nc(N)nn1-c1ccncc1.CCNc1nc(N)nn1-c1ccncc1.CCNc1nc(N)nn1-c1ccncn1
InChIInChI=1S/4C9H12N6.C8H11N7.5C2H6/c2*1-2-12-9-13-8(10)15(14-9)7-3-5-11-6-4-7;2*1-2-12-9-13-8(10)14-15(9)7-3-5-11-6-4-7;1-2-11-8-13-7(9)14-15(8)6-3-4-10-5-12-6;5*1-2/h4*3-6H,2H2,1H3,(H3,10,12,13,14);3-5H,2H2,1H3,(H3,9,11,13,14);5*1-2H3
InChIKeyKHHLPJUVODIUSJ-UHFFFAOYSA-N
MW1172.52 g/mol
LogP7.91
Rot. Bonds15

About ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (PubChem CID 159134399) has the molecular formula C54H89N31 and a molecular weight of 1172.52 g/mol. Its IUPAC name is ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Nameethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
PubChem CID159134399
Molecular FormulaC54H89N31
Molecular Weight1172.52 g/mol
Exact Mass1171.79
IUPAC Nameethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESCC.CC.CC.CC.CC.CCNc1nc(N)n(-c2ccncc2)n1.CCNc1nc(N)n(-c2ccncc2)n1.CCNc1nc(N)nn1-c1ccncc1.CCNc1nc(N)nn1-c1ccncc1.CCNc1nc(N)nn1-c1ccncn1
InChIInChI=1S/4C9H12N6.C8H11N7.5C2H6/c2*1-2-12-9-13-8(10)15(14-9)7-3-5-11-6-4-7;2*1-2-12-9-13-8(10)14-15(9)7-3-5-11-6-4-7;1-2-11-8-13-7(9)14-15(8)6-3-4-10-5-12-6;5*1-2/h4*3-6H,2H2,1H3,(H3,10,12,13,14);3-5H,2H2,1H3,(H3,9,11,13,14);5*1-2H3
InChIKeyKHHLPJUVODIUSJ-UHFFFAOYSA-N
XLogP7.91
TPSA421.14 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001172.52
LogP ≤ 57.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Analyze ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (CID 159134399) is ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is CC.CC.CC.CC.CC.CCNc1nc(N)n(-c2ccncc2)n1.CCNc1nc(N)n(-c2ccncc2)n1.CCNc1nc(N)nn1-c1ccncc1.CCNc1nc(N)nn1-c1ccncc1.CCNc1nc(N)nn1-c1ccncn1.
What is the InChIKey of ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is KHHLPJUVODIUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H12N6.C8H11N7.5C2H6/c2*1-2-12-9-13-8(10)15(14-9)7-3-5-11-6-4-7;2*1-2-12-9-13-8(10)14-15(9)7-3-5-11-6-4-7;1-2-11-8-13-7(9)14-15(8)6-3-4-10-5-12-6;5*1-2/h4*3-6H,2H2,1H3,(H3,10,12,13,14);3-5H,2H2,1H3,(H3,9,11,13,14);5*1-2H3.
What are the key properties of ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1172.52 g/mol, XLogP of 7.91, 15 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(3-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);bis(5-N-ethyl-1-pyridin-4-yl-1,2,4-triazole-3,5-diamine);5-N-ethyl-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159134399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).