3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine

C10H13N5 — CID 106281307

IUPAC3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1)c1ncn[nH]1
InChIInChI=1S/C10H13N5/c1-7(10-12-6-13-15-10)14-9-4-2-3-8(11)5-9/h2-7,14H,11H2,1H3,(H,12,13,15)
InChIKeyKXMXMPIFZBFSMN-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.56
Rot. Bonds3

About 3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine

3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine (PubChem CID 106281307) has the molecular formula C10H13N5 and a molecular weight of 203.25 g/mol. Its IUPAC name is 3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
PubChem CID106281307
Molecular FormulaC10H13N5
Molecular Weight203.25 g/mol
Exact Mass203.12
IUPAC Name3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1)c1ncn[nH]1
InChIInChI=1S/C10H13N5/c1-7(10-12-6-13-15-10)14-9-4-2-3-8(11)5-9/h2-7,14H,11H2,1H3,(H,12,13,15)
InChIKeyKXMXMPIFZBFSMN-UHFFFAOYSA-N
XLogP1.56
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine (CID 106281307) is 3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine is CC(Nc1cccc(N)c1)c1ncn[nH]1.
What is the InChIKey of 3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine?
The InChIKey is KXMXMPIFZBFSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5/c1-7(10-12-6-13-15-10)14-9-4-2-3-8(11)5-9/h2-7,14H,11H2,1H3,(H,12,13,15).
What are the key properties of 3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine?
3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine has a molecular weight of 203.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 106281307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).