N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C14H13BrN4S2 — CID 102833346

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCc1sc(CNc2ccc(Sc3ncn[nH]3)cc2)cc1Br
InChIInChI=1S/C14H13BrN4S2/c1-9-13(15)6-12(20-9)7-16-10-2-4-11(5-3-10)21-14-17-8-18-19-14/h2-6,8,16H,7H2,1H3,(H,17,18,19)
InChIKeyKHKNVKKVZSDWDK-UHFFFAOYSA-N
MW381.32 g/mol
LogP4.70
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 102833346) has the molecular formula C14H13BrN4S2 and a molecular weight of 381.32 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID102833346
Molecular FormulaC14H13BrN4S2
Molecular Weight381.32 g/mol
Exact Mass379.98
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCc1sc(CNc2ccc(Sc3ncn[nH]3)cc2)cc1Br
InChIInChI=1S/C14H13BrN4S2/c1-9-13(15)6-12(20-9)7-16-10-2-4-11(5-3-10)21-14-17-8-18-19-14/h2-6,8,16H,7H2,1H3,(H,17,18,19)
InChIKeyKHKNVKKVZSDWDK-UHFFFAOYSA-N
XLogP4.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-ethylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 62346797
N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 43729213
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 43729254
N-(pyrimidin-5-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 62759733
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1H-indazol-5-amine
CID 102832434
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-ethoxyaniline
CID 102830088
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
5-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 102832425
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate
CID 102831915
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-pyrrolidin-1-ylpyridin-3-amine
CID 102832400
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 102831930

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 102833346) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is Cc1sc(CNc2ccc(Sc3ncn[nH]3)cc2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is KHKNVKKVZSDWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S2/c1-9-13(15)6-12(20-9)7-16-10-2-4-11(5-3-10)21-14-17-8-18-19-14/h2-6,8,16H,7H2,1H3,(H,17,18,19).
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 381.32 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 102833346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).