N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine

C13H20N6 — CID 77083975

IUPACN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine
SMILESCCn1ncnc1CN(C)Cc1n[nH]c2c1CCC2
InChIInChI=1S/C13H20N6/c1-3-19-13(14-9-15-19)8-18(2)7-12-10-5-4-6-11(10)16-17-12/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyBVTGTRUBUWAOMY-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.14
Rot. Bonds5

About N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine

N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine (PubChem CID 77083975) has the molecular formula C13H20N6 and a molecular weight of 260.34 g/mol. Its IUPAC name is N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine
PubChem CID77083975
Molecular FormulaC13H20N6
Molecular Weight260.34 g/mol
Exact Mass260.17
IUPAC NameN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine
SMILESCCn1ncnc1CN(C)Cc1n[nH]c2c1CCC2
InChIInChI=1S/C13H20N6/c1-3-19-13(14-9-15-19)8-18(2)7-12-10-5-4-6-11(10)16-17-12/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyBVTGTRUBUWAOMY-UHFFFAOYSA-N
XLogP1.14
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine?
The IUPAC name of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine (CID 77083975) is N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine.
What is the SMILES notation for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine?
The canonical SMILES for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine is CCn1ncnc1CN(C)Cc1n[nH]c2c1CCC2.
What is the InChIKey of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine?
The InChIKey is BVTGTRUBUWAOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6/c1-3-19-13(14-9-15-19)8-18(2)7-12-10-5-4-6-11(10)16-17-12/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine?
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine has a molecular weight of 260.34 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanamine is sourced from PubChem (CID 77083975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).