3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

C9H13N5O — CID 66277560

IUPAC3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1occc1CN(C)c1n[nH]c(N)n1
InChIInChI=1S/C9H13N5O/c1-6-7(3-4-15-6)5-14(2)9-11-8(10)12-13-9/h3-4H,5H2,1-2H3,(H3,10,11,12,13)
InChIKeyGPOXXSFKXMIQFT-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.92
Rot. Bonds3

About 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66277560) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID66277560
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1occc1CN(C)c1n[nH]c(N)n1
InChIInChI=1S/C9H13N5O/c1-6-7(3-4-15-6)5-14(2)9-11-8(10)12-13-9/h3-4H,5H2,1-2H3,(H3,10,11,12,13)
InChIKeyGPOXXSFKXMIQFT-UHFFFAOYSA-N
XLogP0.92
TPSA83.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 66277560) is 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is Cc1occc1CN(C)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is GPOXXSFKXMIQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-6-7(3-4-15-6)5-14(2)9-11-8(10)12-13-9/h3-4H,5H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 207.24 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[(2-methylfuran-3-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66277560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).