3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine

C12H17N5OS — CID 170868869

IUPAC3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CCN)cc1CSc1nncn1N
InChIInChI=1S/C12H17N5OS/c1-18-11-3-2-9(4-5-13)6-10(11)7-19-12-16-15-8-17(12)14/h2-3,6,8H,4-5,7,13-14H2,1H3
InChIKeyQXNQNFHBCKKCKJ-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.79
Rot. Bonds6

About 3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine

3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 170868869) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID170868869
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CCN)cc1CSc1nncn1N
InChIInChI=1S/C12H17N5OS/c1-18-11-3-2-9(4-5-13)6-10(11)7-19-12-16-15-8-17(12)14/h2-3,6,8H,4-5,7,13-14H2,1H3
InChIKeyQXNQNFHBCKKCKJ-UHFFFAOYSA-N
XLogP0.79
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 8506358
2-[4-methoxy-3-(methoxymethyl)phenyl]ethanamine
CID 55253717
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 741329
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 40623222
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 35056778
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 47003904
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352430
3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
CID 170867990
3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908916
3-[[6-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 23660778
3-(2-phenylethylsulfanyl)-1,2,4-triazol-4-amine
CID 7730055

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 170868869) is 3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(CCN)cc1CSc1nncn1N.
What is the InChIKey of 3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is QXNQNFHBCKKCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-18-11-3-2-9(4-5-13)6-10(11)7-19-12-16-15-8-17(12)14/h2-3,6,8H,4-5,7,13-14H2,1H3.
What are the key properties of 3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 279.37 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-aminoethyl)-2-methoxyphenyl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 170868869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).