1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea

C22H22N6O — CID 162649148

IUPAC1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cccc4cnccc34)cc2)nn1
InChIInChI=1S/C22H22N6O/c1-2-3-6-18-15-28(27-26-18)19-10-8-17(9-11-19)24-22(29)25-21-7-4-5-16-14-23-13-12-20(16)21/h4-5,7-15H,2-3,6H2,1H3,(H2,24,25,29)
InChIKeySCHRQMVAMAJHGK-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.80
Rot. Bonds6

About 1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea

1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea (PubChem CID 162649148) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea
PubChem CID162649148
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea
SMILESCCCCc1cn(-c2ccc(NC(=O)Nc3cccc4cnccc34)cc2)nn1
InChIInChI=1S/C22H22N6O/c1-2-3-6-18-15-28(27-26-18)19-10-8-17(9-11-19)24-22(29)25-21-7-4-5-16-14-23-13-12-20(16)21/h4-5,7-15H,2-3,6H2,1H3,(H2,24,25,29)
InChIKeySCHRQMVAMAJHGK-UHFFFAOYSA-N
XLogP4.80
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea (CID 162649148) is 1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea is CCCCc1cn(-c2ccc(NC(=O)Nc3cccc4cnccc34)cc2)nn1.
What is the InChIKey of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea?
The InChIKey is SCHRQMVAMAJHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-2-3-6-18-15-28(27-26-18)19-10-8-17(9-11-19)24-22(29)25-21-7-4-5-16-14-23-13-12-20(16)21/h4-5,7-15H,2-3,6H2,1H3,(H2,24,25,29).
What are the key properties of 1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea?
1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea has a molecular weight of 386.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butyltriazol-1-yl)phenyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 162649148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).