[4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone

C10H9Cl5N6O — CID 91289427

IUPAC[4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
SMILESCCCc1c(C(Cl)(Cl)C(Cl)(Cl)Cl)nnn1C(=O)n1ccnn1
InChIInChI=1S/C10H9Cl5N6O/c1-2-3-6-7(9(11,12)10(13,14)15)17-19-21(6)8(22)20-5-4-16-18-20/h4-5H,2-3H2,1H3
InChIKeyIGJPPLQIIHCLQS-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.34
Rot. Bonds3

About [4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone

[4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 91289427) has the molecular formula C10H9Cl5N6O and a molecular weight of 406.49 g/mol. Its IUPAC name is [4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
PubChem CID91289427
Molecular FormulaC10H9Cl5N6O
Molecular Weight406.49 g/mol
Exact Mass403.93
IUPAC Name[4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
SMILESCCCc1c(C(Cl)(Cl)C(Cl)(Cl)Cl)nnn1C(=O)n1ccnn1
InChIInChI=1S/C10H9Cl5N6O/c1-2-3-6-7(9(11,12)10(13,14)15)17-19-21(6)8(22)20-5-4-16-18-20/h4-5H,2-3H2,1H3
InChIKeyIGJPPLQIIHCLQS-UHFFFAOYSA-N
XLogP3.34
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone
CID 91188571
(5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone
CID 90952379
(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91031356
[5-(2-methylpropyl)-4-pentyltriazol-1-yl]-(triazol-1-yl)methanone
CID 91083864
(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91424998
[4,5-bis(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 90997707
(4-fluoro-5-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
CID 90939039
5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile
CID 91257957
[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 91161392
(5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone
CID 90727013
(4-tert-butyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91542287
[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 91594442

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone (CID 91289427) is [4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone is CCCc1c(C(Cl)(Cl)C(Cl)(Cl)Cl)nnn1C(=O)n1ccnn1.
What is the InChIKey of [4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is IGJPPLQIIHCLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl5N6O/c1-2-3-6-7(9(11,12)10(13,14)15)17-19-21(6)8(22)20-5-4-16-18-20/h4-5H,2-3H2,1H3.
What are the key properties of [4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone?
[4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 406.49 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,2,2,2-pentachloroethyl)-5-propyltriazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 91289427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).