N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine

C12H23N5 — CID 60855695

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCc2nnc(C)n2C)C1
InChIInChI=1S/C12H23N5/c1-4-17-6-5-11(9-17)7-13-8-12-15-14-10(2)16(12)3/h11,13H,4-9H2,1-3H3
InChIKeySXVLNYDZJUMUSX-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.55
Rot. Bonds5

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine (PubChem CID 60855695) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
PubChem CID60855695
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCc2nnc(C)n2C)C1
InChIInChI=1S/C12H23N5/c1-4-17-6-5-11(9-17)7-13-8-12-15-14-10(2)16(12)3/h11,13H,4-9H2,1-3H3
InChIKeySXVLNYDZJUMUSX-UHFFFAOYSA-N
XLogP0.55
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine (CID 60855695) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine is CCN1CCC(CNCc2nnc(C)n2C)C1.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The InChIKey is SXVLNYDZJUMUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5/c1-4-17-6-5-11(9-17)7-13-8-12-15-14-10(2)16(12)3/h11,13H,4-9H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine has a molecular weight of 237.35 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 60855695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).