N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine

C8H12N6 — CID 64548514

IUPACN-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESc1c[nH]c(CNCCc2ncn[nH]2)n1
InChIInChI=1S/C8H12N6/c1(7-12-6-13-14-7)2-9-5-8-10-3-4-11-8/h3-4,6,9H,1-2,5H2,(H,10,11)(H,12,13,14)
InChIKeyYHCNNIRDMHNMQO-UHFFFAOYSA-N
MW192.23 g/mol
LogP-0.14
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64548514) has the molecular formula C8H12N6 and a molecular weight of 192.23 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64548514
Molecular FormulaC8H12N6
Molecular Weight192.23 g/mol
Exact Mass192.11
IUPAC NameN-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESc1c[nH]c(CNCCc2ncn[nH]2)n1
InChIInChI=1S/C8H12N6/c1(7-12-6-13-14-7)2-9-5-8-10-3-4-11-8/h3-4,6,9H,1-2,5H2,(H,10,11)(H,12,13,14)
InChIKeyYHCNNIRDMHNMQO-UHFFFAOYSA-N
XLogP-0.14
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64548514) is N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine is c1c[nH]c(CNCCc2ncn[nH]2)n1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is YHCNNIRDMHNMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6/c1(7-12-6-13-14-7)2-9-5-8-10-3-4-11-8/h3-4,6,9H,1-2,5H2,(H,10,11)(H,12,13,14).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 192.23 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64548514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).