N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C14H20Br2N4S — CID 107968525

IUPACN-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C(C)C)c1cc(Br)sc1Br
InChIInChI=1S/C14H20Br2N4S/c1-4-5-17-11(10-6-12(15)21-14(10)16)7-13-18-8-19-20(13)9(2)3/h6,8-9,11,17H,4-5,7H2,1-3H3
InChIKeySENSJONXVZZMGD-UHFFFAOYSA-N
MW436.22 g/mol
LogP4.73
Rot. Bonds7

About N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 107968525) has the molecular formula C14H20Br2N4S and a molecular weight of 436.22 g/mol. Its IUPAC name is N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID107968525
Molecular FormulaC14H20Br2N4S
Molecular Weight436.22 g/mol
Exact Mass433.98
IUPAC NameN-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ncnn1C(C)C)c1cc(Br)sc1Br
InChIInChI=1S/C14H20Br2N4S/c1-4-5-17-11(10-6-12(15)21-14(10)16)7-13-18-8-19-20(13)9(2)3/h6,8-9,11,17H,4-5,7H2,1-3H3
InChIKeySENSJONXVZZMGD-UHFFFAOYSA-N
XLogP4.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.22
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 107969351
N-[1-(3-chloro-4-pyridinyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105160466
N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 43497902
N-[1-(2,5-dibromothiophen-3-yl)-2-(1H-imidazol-2-yl)ethyl]propan-1-amine
CID 114021154
N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine
CID 43497935
N-[1-(2-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 105002224
N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997493
N-[1-(2,5-dibromothiophen-3-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 107967979
N-[1-(2-bromo-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997928
N-[1-(2,5-dibromothiophen-3-yl)-2-imidazo[2,1-b][1,3]thiazol-6-ylethyl]propan-1-amine
CID 107968859
1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 114022144
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107969331

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 107968525) is N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ncnn1C(C)C)c1cc(Br)sc1Br.
What is the InChIKey of N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is SENSJONXVZZMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N4S/c1-4-5-17-11(10-6-12(15)21-14(10)16)7-13-18-8-19-20(13)9(2)3/h6,8-9,11,17H,4-5,7H2,1-3H3.
What are the key properties of N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 436.22 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107968525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).