3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine

C9H10BrClN4S — CID 102845924

IUPAC3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2cc(Br)c(Cl)s2)nn1
InChIInChI=1S/C9H10BrClN4S/c10-6-4-8(16-9(6)11)7-5-15(14-13-7)3-1-2-12/h4-5H,1-3,12H2
InChIKeyDVPCYQUGARJDCN-UHFFFAOYSA-N
MW321.63 g/mol
LogP2.77
Rot. Bonds4

About 3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine

3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine (PubChem CID 102845924) has the molecular formula C9H10BrClN4S and a molecular weight of 321.63 g/mol. Its IUPAC name is 3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine
PubChem CID102845924
Molecular FormulaC9H10BrClN4S
Molecular Weight321.63 g/mol
Exact Mass319.95
IUPAC Name3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2cc(Br)c(Cl)s2)nn1
InChIInChI=1S/C9H10BrClN4S/c10-6-4-8(16-9(6)11)7-5-15(14-13-7)3-1-2-12/h4-5H,1-3,12H2
InChIKeyDVPCYQUGARJDCN-UHFFFAOYSA-N
XLogP2.77
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.63
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine (CID 102845924) is 3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine is NCCCn1cc(-c2cc(Br)c(Cl)s2)nn1.
What is the InChIKey of 3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine?
The InChIKey is DVPCYQUGARJDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN4S/c10-6-4-8(16-9(6)11)7-5-15(14-13-7)3-1-2-12/h4-5H,1-3,12H2.
What are the key properties of 3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine?
3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine has a molecular weight of 321.63 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]propan-1-amine is sourced from PubChem (CID 102845924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).