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

C14H15ClN4 — CID 116623800

IUPAC4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole
SMILESCC(C)n1ncnc1Cn1ccc2c(Cl)cccc21
InChIInChI=1S/C14H15ClN4/c1-10(2)19-14(16-9-17-19)8-18-7-6-11-12(15)4-3-5-13(11)18/h3-7,9-10H,8H2,1-2H3
InChIKeyRUABHZNJKMYJIQ-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.52
Rot. Bonds3

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

4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole (PubChem CID 116623800) has the molecular formula C14H15ClN4 and a molecular weight of 274.75 g/mol. Its IUPAC name is 4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole.

Molecular Properties

Compound Name4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole
PubChem CID116623800
Molecular FormulaC14H15ClN4
Molecular Weight274.75 g/mol
Exact Mass274.10
IUPAC Name4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole
SMILESCC(C)n1ncnc1Cn1ccc2c(Cl)cccc21
InChIInChI=1S/C14H15ClN4/c1-10(2)19-14(16-9-17-19)8-18-7-6-11-12(15)4-3-5-13(11)18/h3-7,9-10H,8H2,1-2H3
InChIKeyRUABHZNJKMYJIQ-UHFFFAOYSA-N
XLogP3.52
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]indole
CID 116623519
5-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole
CID 116623044
4-fluoro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
CID 82795063
4-chloro-1-(pyridin-2-ylmethyl)indole
CID 116623601
1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde
CID 102910715
5-[(4-chloroindol-1-yl)methyl]-1,2-oxazole
CID 116623604
3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
CID 114761244
4-chloro-1-[(3,5-dimethylphenyl)methyl]indole
CID 116623712
N-[[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66403720
4-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623871
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]indole-4-carbonitrile
CID 114015832
1-[(5-bromo-2-pyridinyl)methyl]-4-chloroindole
CID 116623535

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole?
The IUPAC name of 4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole (CID 116623800) is 4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole.
What is the SMILES notation for 4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole?
The canonical SMILES for 4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole is CC(C)n1ncnc1Cn1ccc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole?
The InChIKey is RUABHZNJKMYJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-10(2)19-14(16-9-17-19)8-18-7-6-11-12(15)4-3-5-13(11)18/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole?
4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole has a molecular weight of 274.75 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole is sourced from PubChem (CID 116623800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).