2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile

C7H11N5 — CID 156563626

IUPAC2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile
SMILESCN(CC#N)CCn1cncn1
InChIInChI=1S/C7H11N5/c1-11(3-2-8)4-5-12-7-9-6-10-12/h6-7H,3-5H2,1H3
InChIKeyKTCMOXLOTFHVBL-UHFFFAOYSA-N
MW165.20 g/mol
LogP-0.27
Rot. Bonds4

About 2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile

2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile (PubChem CID 156563626) has the molecular formula C7H11N5 and a molecular weight of 165.20 g/mol. Its IUPAC name is 2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile
PubChem CID156563626
Molecular FormulaC7H11N5
Molecular Weight165.20 g/mol
Exact Mass165.10
IUPAC Name2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile
SMILESCN(CC#N)CCn1cncn1
InChIInChI=1S/C7H11N5/c1-11(3-2-8)4-5-12-7-9-6-10-12/h6-7H,3-5H2,1H3
InChIKeyKTCMOXLOTFHVBL-UHFFFAOYSA-N
XLogP-0.27
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile?
The IUPAC name of 2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile (CID 156563626) is 2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile.
What is the SMILES notation for 2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile?
The canonical SMILES for 2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile is CN(CC#N)CCn1cncn1.
What is the InChIKey of 2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile?
The InChIKey is KTCMOXLOTFHVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5/c1-11(3-2-8)4-5-12-7-9-6-10-12/h6-7H,3-5H2,1H3.
What are the key properties of 2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile?
2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile has a molecular weight of 165.20 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile is sourced from PubChem (CID 156563626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).