3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine

C18H25N11O — CID 146588978

IUPAC3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN(Cn1ccc(CCNc2n[nH]c(N)n2)c1)c1n[nH]c(NCCc2ccoc2)n1
InChIInChI=1S/C18H25N11O/c1-28(18-23-17(26-27-18)21-7-3-14-5-9-30-11-14)12-29-8-4-13(10-29)2-6-20-16-22-15(19)24-25-16/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,21,23,26,27)(H4,19,20,22,24,25)
InChIKeyXLODDRDCVYZBBL-UHFFFAOYSA-N
MW411.47 g/mol
LogP1.30
Rot. Bonds11

About 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 146588978) has the molecular formula C18H25N11O and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID146588978
Molecular FormulaC18H25N11O
Molecular Weight411.47 g/mol
Exact Mass411.22
IUPAC Name3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN(Cn1ccc(CCNc2n[nH]c(N)n2)c1)c1n[nH]c(NCCc2ccoc2)n1
InChIInChI=1S/C18H25N11O/c1-28(18-23-17(26-27-18)21-7-3-14-5-9-30-11-14)12-29-8-4-13(10-29)2-6-20-16-22-15(19)24-25-16/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,21,23,26,27)(H4,19,20,22,24,25)
InChIKeyXLODDRDCVYZBBL-UHFFFAOYSA-N
XLogP1.30
TPSA154.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine (CID 146588978) is 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine is CN(Cn1ccc(CCNc2n[nH]c(N)n2)c1)c1n[nH]c(NCCc2ccoc2)n1.
What is the InChIKey of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is XLODDRDCVYZBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N11O/c1-28(18-23-17(26-27-18)21-7-3-14-5-9-30-11-14)12-29-8-4-13(10-29)2-6-20-16-22-15(19)24-25-16/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,21,23,26,27)(H4,19,20,22,24,25).
What are the key properties of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 411.47 g/mol, XLogP of 1.30, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 146588978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).