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

C10H12BrClN4S — CID 102835984

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESClc1sc(CNCCCc2ncn[nH]2)cc1Br
InChIInChI=1S/C10H12BrClN4S/c11-8-4-7(17-10(8)12)5-13-3-1-2-9-14-6-15-16-9/h4,6,13H,1-3,5H2,(H,14,15,16)
InChIKeyBPBOQBQBVSPBQO-UHFFFAOYSA-N
MW335.66 g/mol
LogP3.00
Rot. Bonds6

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

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 102835984) has the molecular formula C10H12BrClN4S and a molecular weight of 335.66 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID102835984
Molecular FormulaC10H12BrClN4S
Molecular Weight335.66 g/mol
Exact Mass333.97
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESClc1sc(CNCCCc2ncn[nH]2)cc1Br
InChIInChI=1S/C10H12BrClN4S/c11-8-4-7(17-10(8)12)5-13-3-1-2-9-14-6-15-16-9/h4,6,13H,1-3,5H2,(H,14,15,16)
InChIKeyBPBOQBQBVSPBQO-UHFFFAOYSA-N
XLogP3.00
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.66
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546558
5-(4-bromothiophen-2-yl)-1H-1,2,4-triazole
CID 67940501
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702883
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43703336
1-(5-chlorothiophen-2-yl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 55201711
1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60977551
1-(5-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978600
1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978892
1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978895
1-(4-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979036
1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60979042
1-(3-bromothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60979436

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 102835984) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is Clc1sc(CNCCCc2ncn[nH]2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is BPBOQBQBVSPBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN4S/c11-8-4-7(17-10(8)12)5-13-3-1-2-9-14-6-15-16-9/h4,6,13H,1-3,5H2,(H,14,15,16).
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 335.66 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 102835984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).