1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine

C10H11BrN4S — CID 79548190

IUPAC1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine
SMILESNc1nnn(Cc2csc(Br)c2)c1C1CC1
InChIInChI=1S/C10H11BrN4S/c11-8-3-6(5-16-8)4-15-9(7-1-2-7)10(12)13-14-15/h3,5,7H,1-2,4,12H2
InChIKeyPKPCMCDBUCDPPZ-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.61
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine

1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine (PubChem CID 79548190) has the molecular formula C10H11BrN4S and a molecular weight of 299.20 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine
PubChem CID79548190
Molecular FormulaC10H11BrN4S
Molecular Weight299.20 g/mol
Exact Mass297.99
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine
SMILESNc1nnn(Cc2csc(Br)c2)c1C1CC1
InChIInChI=1S/C10H11BrN4S/c11-8-3-6(5-16-8)4-15-9(7-1-2-7)10(12)13-14-15/h3,5,7H,1-2,4,12H2
InChIKeyPKPCMCDBUCDPPZ-UHFFFAOYSA-N
XLogP2.61
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine (CID 79548190) is 1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine is Nc1nnn(Cc2csc(Br)c2)c1C1CC1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine?
The InChIKey is PKPCMCDBUCDPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4S/c11-8-3-6(5-16-8)4-15-9(7-1-2-7)10(12)13-14-15/h3,5,7H,1-2,4,12H2.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine?
1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine has a molecular weight of 299.20 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-5-cyclopropyltriazol-4-amine is sourced from PubChem (CID 79548190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).