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

C20H29N11O — CID 146588974

IUPAC3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(CCc1ccn(CN(C)c2n[nH]c(N(C)CCc3ccoc3)n2)c1)c1n[nH]c(N)n1
InChIInChI=1S/C20H29N11O/c1-28(18-22-17(21)24-25-18)8-4-15-6-10-31(12-15)14-30(3)20-23-19(26-27-20)29(2)9-5-16-7-11-32-13-16/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,23,26,27)(H3,21,22,24,25)
InChIKeyHVFCEPFSYHIMTN-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.35
Rot. Bonds11

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

3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 146588974) has the molecular formula C20H29N11O and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID146588974
Molecular FormulaC20H29N11O
Molecular Weight439.53 g/mol
Exact Mass439.26
IUPAC Name3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCN(CCc1ccn(CN(C)c2n[nH]c(N(C)CCc3ccoc3)n2)c1)c1n[nH]c(N)n1
InChIInChI=1S/C20H29N11O/c1-28(18-22-17(21)24-25-18)8-4-15-6-10-31(12-15)14-30(3)20-23-19(26-27-20)29(2)9-5-16-7-11-32-13-16/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,23,26,27)(H3,21,22,24,25)
InChIKeyHVFCEPFSYHIMTN-UHFFFAOYSA-N
XLogP1.35
TPSA136.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-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)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 146588974) is 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CN(CCc1ccn(CN(C)c2n[nH]c(N(C)CCc3ccoc3)n2)c1)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is HVFCEPFSYHIMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N11O/c1-28(18-22-17(21)24-25-18)8-4-15-6-10-31(12-15)14-30(3)20-23-19(26-27-20)29(2)9-5-16-7-11-32-13-16/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,23,26,27)(H3,21,22,24,25).
What are the key properties of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
3-N-[2-[1-[[[5-[2-(furan-3-yl)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 439.53 g/mol, XLogP of 1.35, 11 rotatable bonds, 3 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)ethyl-methylamino]-1H-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 146588974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).