2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile

C18H11BrN6 — CID 123194634

IUPAC2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile
SMILESN#CC(=Cc1cnccc1-n1cncn1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H11BrN6/c19-14-1-2-17-15(6-14)16(9-23-17)12(7-20)5-13-8-21-4-3-18(13)25-11-22-10-24-25/h1-6,8-11,23H
InChIKeyNGEMQJNBGBVJKJ-UHFFFAOYSA-N
MW391.23 g/mol
LogP3.97
Rot. Bonds3

About 2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile

2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile (PubChem CID 123194634) has the molecular formula C18H11BrN6 and a molecular weight of 391.23 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile
PubChem CID123194634
Molecular FormulaC18H11BrN6
Molecular Weight391.23 g/mol
Exact Mass390.02
IUPAC Name2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile
SMILESN#CC(=Cc1cnccc1-n1cncn1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H11BrN6/c19-14-1-2-17-15(6-14)16(9-23-17)12(7-20)5-13-8-21-4-3-18(13)25-11-22-10-24-25/h1-6,8-11,23H
InChIKeyNGEMQJNBGBVJKJ-UHFFFAOYSA-N
XLogP3.97
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile (CID 123194634) is 2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile is N#CC(=Cc1cnccc1-n1cncn1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile?
The InChIKey is NGEMQJNBGBVJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN6/c19-14-1-2-17-15(6-14)16(9-23-17)12(7-20)5-13-8-21-4-3-18(13)25-11-22-10-24-25/h1-6,8-11,23H.
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile?
2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile has a molecular weight of 391.23 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-3-[4-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 123194634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).