N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C9H14N6 — CID 64547255

IUPACN-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESc1c[nH]c(CNCCCc2ncn[nH]2)n1
InChIInChI=1S/C9H14N6/c1(2-8-13-7-14-15-8)3-10-6-9-11-4-5-12-9/h4-5,7,10H,1-3,6H2,(H,11,12)(H,13,14,15)
InChIKeyRYOUUVUGBIEUPJ-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.25
Rot. Bonds6

About N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64547255) has the molecular formula C9H14N6 and a molecular weight of 206.25 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64547255
Molecular FormulaC9H14N6
Molecular Weight206.25 g/mol
Exact Mass206.13
IUPAC NameN-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESc1c[nH]c(CNCCCc2ncn[nH]2)n1
InChIInChI=1S/C9H14N6/c1(2-8-13-7-14-15-8)3-10-6-9-11-4-5-12-9/h4-5,7,10H,1-3,6H2,(H,11,12)(H,13,14,15)
InChIKeyRYOUUVUGBIEUPJ-UHFFFAOYSA-N
XLogP0.25
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.25
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)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64547255) is N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is c1c[nH]c(CNCCCc2ncn[nH]2)n1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is RYOUUVUGBIEUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6/c1(2-8-13-7-14-15-8)3-10-6-9-11-4-5-12-9/h4-5,7,10H,1-3,6H2,(H,11,12)(H,13,14,15).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-(1H-imidazol-2-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 206.25 g/mol, XLogP of 0.25, 6 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)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64547255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).