3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole

C14H18N4 — CID 80577114

IUPAC3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole
SMILESCCCc1n[nH]c(CC2CNc3ccccc32)n1
InChIInChI=1S/C14H18N4/c1-2-5-13-16-14(18-17-13)8-10-9-15-12-7-4-3-6-11(10)12/h3-4,6-7,10,15H,2,5,8-9H2,1H3,(H,16,17,18)
InChIKeyMIKRZSXJVJWOPO-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.51
Rot. Bonds4

About 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole

3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole (PubChem CID 80577114) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole
PubChem CID80577114
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole
SMILESCCCc1n[nH]c(CC2CNc3ccccc32)n1
InChIInChI=1S/C14H18N4/c1-2-5-13-16-14(18-17-13)8-10-9-15-12-7-4-3-6-11(10)12/h3-4,6-7,10,15H,2,5,8-9H2,1H3,(H,16,17,18)
InChIKeyMIKRZSXJVJWOPO-UHFFFAOYSA-N
XLogP2.51
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole?
The IUPAC name of 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole (CID 80577114) is 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole.
What is the SMILES notation for 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole?
The canonical SMILES for 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole is CCCc1n[nH]c(CC2CNc3ccccc32)n1.
What is the InChIKey of 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole?
The InChIKey is MIKRZSXJVJWOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-2-5-13-16-14(18-17-13)8-10-9-15-12-7-4-3-6-11(10)12/h3-4,6-7,10,15H,2,5,8-9H2,1H3,(H,16,17,18).
What are the key properties of 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole?
3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole has a molecular weight of 242.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 80577114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).