5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole

C13H13ClN4 — CID 116623294

IUPAC5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole
SMILESCc1nnc(Cn2ccc3cc(Cl)ccc32)n1C
InChIInChI=1S/C13H13ClN4/c1-9-15-16-13(17(9)2)8-18-6-5-10-7-11(14)3-4-12(10)18/h3-7H,8H2,1-2H3
InChIKeyLDXLMTFYDXWKQB-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.78
Rot. Bonds2

About 5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole

5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole (PubChem CID 116623294) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole.

Molecular Properties

Compound Name5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole
PubChem CID116623294
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole
SMILESCc1nnc(Cn2ccc3cc(Cl)ccc32)n1C
InChIInChI=1S/C13H13ClN4/c1-9-15-16-13(17(9)2)8-18-6-5-10-7-11(14)3-4-12(10)18/h3-7H,8H2,1-2H3
InChIKeyLDXLMTFYDXWKQB-UHFFFAOYSA-N
XLogP2.78
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole?
The IUPAC name of 5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole (CID 116623294) is 5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole.
What is the SMILES notation for 5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole?
The canonical SMILES for 5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole is Cc1nnc(Cn2ccc3cc(Cl)ccc32)n1C.
What is the InChIKey of 5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole?
The InChIKey is LDXLMTFYDXWKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-9-15-16-13(17(9)2)8-18-6-5-10-7-11(14)3-4-12(10)18/h3-7H,8H2,1-2H3.
What are the key properties of 5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole?
5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole has a molecular weight of 260.73 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]indole is sourced from PubChem (CID 116623294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).