6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine

C6H6ClN5 — CID 118444193

IUPAC6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
SMILESC#CCNc1nc(N)nc(Cl)n1
InChIInChI=1S/C6H6ClN5/c1-2-3-9-6-11-4(7)10-5(8)12-6/h1H,3H2,(H3,8,9,10,11,12)
InChIKeyWMKAGIHKIPLEHI-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.15
Rot. Bonds2

About 6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine (PubChem CID 118444193) has the molecular formula C6H6ClN5 and a molecular weight of 183.60 g/mol. Its IUPAC name is 6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
PubChem CID118444193
Molecular FormulaC6H6ClN5
Molecular Weight183.60 g/mol
Exact Mass183.03
IUPAC Name6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
SMILESC#CCNc1nc(N)nc(Cl)n1
InChIInChI=1S/C6H6ClN5/c1-2-3-9-6-11-4(7)10-5(8)12-6/h1H,3H2,(H3,8,9,10,11,12)
InChIKeyWMKAGIHKIPLEHI-UHFFFAOYSA-N
XLogP0.15
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine (CID 118444193) is 6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine is C#CCNc1nc(N)nc(Cl)n1.
What is the InChIKey of 6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
The InChIKey is WMKAGIHKIPLEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN5/c1-2-3-9-6-11-4(7)10-5(8)12-6/h1H,3H2,(H3,8,9,10,11,12).
What are the key properties of 6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine has a molecular weight of 183.60 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118444193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).