[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

C11H13BrN4S2 — CID 63314862

IUPAC[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCc2csc(Br)c2)n1C1CC1
InChIInChI=1S/C11H13BrN4S2/c12-9-3-7(5-17-9)6-18-11-15-14-10(4-13)16(11)8-1-2-8/h3,5,8H,1-2,4,6,13H2
InChIKeyHNVCQRNSQSXOSQ-UHFFFAOYSA-N
MW345.29 g/mol
LogP3.19
Rot. Bonds5

About [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314862) has the molecular formula C11H13BrN4S2 and a molecular weight of 345.29 g/mol. Its IUPAC name is [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63314862
Molecular FormulaC11H13BrN4S2
Molecular Weight345.29 g/mol
Exact Mass343.98
IUPAC Name[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCc2csc(Br)c2)n1C1CC1
InChIInChI=1S/C11H13BrN4S2/c12-9-3-7(5-17-9)6-18-11-15-14-10(4-13)16(11)8-1-2-8/h3,5,8H,1-2,4,6,13H2
InChIKeyHNVCQRNSQSXOSQ-UHFFFAOYSA-N
XLogP3.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314947
[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314684
[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 63315081
[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314327
[4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55206590
[4-cyclopropyl-5-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 102876969
[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 116519568
5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47059809
5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 63314775
[5-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 55203724
[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 82927901
3-[(5-bromothiophen-3-yl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71894607

Frequently Asked Questions

What is the IUPAC name of [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (CID 63314862) is [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCc2csc(Br)c2)n1C1CC1.
What is the InChIKey of [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is HNVCQRNSQSXOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S2/c12-9-3-7(5-17-9)6-18-11-15-14-10(4-13)16(11)8-1-2-8/h3,5,8H,1-2,4,6,13H2.
What are the key properties of [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 345.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).