1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole

C18H30N4 — CID 170016873

IUPAC1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole
SMILESCC(C)c1cn(C(C)(C)CC(C)c2ccn(C(C)C)c2)nn1
InChIInChI=1S/C18H30N4/c1-13(2)17-12-22(20-19-17)18(6,7)10-15(5)16-8-9-21(11-16)14(3)4/h8-9,11-15H,10H2,1-7H3
InChIKeyJRUQUSJMQGUOCT-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.71
Rot. Bonds6

About 1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole

1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole (PubChem CID 170016873) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole.

Molecular Properties

Compound Name1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole
PubChem CID170016873
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole
SMILESCC(C)c1cn(C(C)(C)CC(C)c2ccn(C(C)C)c2)nn1
InChIInChI=1S/C18H30N4/c1-13(2)17-12-22(20-19-17)18(6,7)10-15(5)16-8-9-21(11-16)14(3)4/h8-9,11-15H,10H2,1-7H3
InChIKeyJRUQUSJMQGUOCT-UHFFFAOYSA-N
XLogP4.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole?
The IUPAC name of 1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole (CID 170016873) is 1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole.
What is the SMILES notation for 1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole?
The canonical SMILES for 1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole is CC(C)c1cn(C(C)(C)CC(C)c2ccn(C(C)C)c2)nn1.
What is the InChIKey of 1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole?
The InChIKey is JRUQUSJMQGUOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-13(2)17-12-22(20-19-17)18(6,7)10-15(5)16-8-9-21(11-16)14(3)4/h8-9,11-15H,10H2,1-7H3.
What are the key properties of 1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole?
1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole has a molecular weight of 302.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(1-propan-2-ylpyrrol-3-yl)pentan-2-yl]-4-propan-2-yltriazole is sourced from PubChem (CID 170016873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).