N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine

C14H19BrN4S — CID 104603352

IUPACN-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1Sc1ncnn1C
InChIInChI=1S/C14H19BrN4S/c1-4-7-16-10(2)12-6-5-11(15)8-13(12)20-14-17-9-18-19(14)3/h5-6,8-10,16H,4,7H2,1-3H3
InChIKeyIFBCQPQBJGNBPP-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.79
Rot. Bonds6

About N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine

N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine (PubChem CID 104603352) has the molecular formula C14H19BrN4S and a molecular weight of 355.31 g/mol. Its IUPAC name is N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
PubChem CID104603352
Molecular FormulaC14H19BrN4S
Molecular Weight355.31 g/mol
Exact Mass354.05
IUPAC NameN-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1Sc1ncnn1C
InChIInChI=1S/C14H19BrN4S/c1-4-7-16-10(2)12-6-5-11(15)8-13(12)20-14-17-9-18-19(14)3/h5-6,8-10,16H,4,7H2,1-3H3
InChIKeyIFBCQPQBJGNBPP-UHFFFAOYSA-N
XLogP3.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine with MolForge

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Related Compounds

N-[1-[5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603323
N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82975688
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060
N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82955742
N-[1-(4-bromo-2-butan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82975390
N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82976192
N-[1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 82969605
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 104604242
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114905050
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114893494
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine (CID 104603352) is N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1Sc1ncnn1C.
What is the InChIKey of N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine?
The InChIKey is IFBCQPQBJGNBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4S/c1-4-7-16-10(2)12-6-5-11(15)8-13(12)20-14-17-9-18-19(14)3/h5-6,8-10,16H,4,7H2,1-3H3.
What are the key properties of N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine?
N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine has a molecular weight of 355.31 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 104603352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).