[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine

C12H13N5S2 — CID 104631183

IUPAC[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1nc2ccccc2s1
InChIInChI=1S/C12H13N5S2/c1-17-10(6-13)15-16-12(17)18-7-11-14-8-4-2-3-5-9(8)19-11/h2-5H,6-7,13H2,1H3
InChIKeyWYJUCIYRCHWWOD-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.18
Rot. Bonds4

About [5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine

[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 104631183) has the molecular formula C12H13N5S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID104631183
Molecular FormulaC12H13N5S2
Molecular Weight291.40 g/mol
Exact Mass291.06
IUPAC Name[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1nc2ccccc2s1
InChIInChI=1S/C12H13N5S2/c1-17-10(6-13)15-16-12(17)18-7-11-14-8-4-2-3-5-9(8)19-11/h2-5H,6-7,13H2,1H3
InChIKeyWYJUCIYRCHWWOD-UHFFFAOYSA-N
XLogP2.18
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169817
2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7850987
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 78765201
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 4814586
2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 27737642
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 2558458
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-benzothiazole
CID 2345708
[5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315098
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 2576421
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 16586502
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 40567723
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 4800149

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 104631183) is [5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCc1nc2ccccc2s1.
What is the InChIKey of [5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WYJUCIYRCHWWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S2/c1-17-10(6-13)15-16-12(17)18-7-11-14-8-4-2-3-5-9(8)19-11/h2-5H,6-7,13H2,1H3.
What are the key properties of [5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 291.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 104631183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).