[5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane

C4H4ClN6P — CID 54540408

IUPAC[5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane
SMILESPc1n[nH]c(-c2n[nH]c(Cl)n2)n1
InChIInChI=1S/C4H4ClN6P/c5-3-6-1(8-10-3)2-7-4(12)11-9-2/h12H2,(H,6,8,10)(H,7,9,11)
InChIKeyZCTXVCONPUHOEP-UHFFFAOYSA-N
MW202.55 g/mol
LogP-0.26
Rot. Bonds1

About [5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane

[5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane (PubChem CID 54540408) has the molecular formula C4H4ClN6P and a molecular weight of 202.55 g/mol. Its IUPAC name is [5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane.

Molecular Properties

Compound Name[5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane
PubChem CID54540408
Molecular FormulaC4H4ClN6P
Molecular Weight202.55 g/mol
Exact Mass201.99
IUPAC Name[5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane
SMILESPc1n[nH]c(-c2n[nH]c(Cl)n2)n1
InChIInChI=1S/C4H4ClN6P/c5-3-6-1(8-10-3)2-7-4(12)11-9-2/h12H2,(H,6,8,10)(H,7,9,11)
InChIKeyZCTXVCONPUHOEP-UHFFFAOYSA-N
XLogP-0.26
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.55
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane?
The IUPAC name of [5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane (CID 54540408) is [5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane.
What is the SMILES notation for [5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane?
The canonical SMILES for [5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane is Pc1n[nH]c(-c2n[nH]c(Cl)n2)n1.
What is the InChIKey of [5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane?
The InChIKey is ZCTXVCONPUHOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN6P/c5-3-6-1(8-10-3)2-7-4(12)11-9-2/h12H2,(H,6,8,10)(H,7,9,11).
What are the key properties of [5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane?
[5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane has a molecular weight of 202.55 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-yl]phosphane is sourced from PubChem (CID 54540408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).