2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H10BrN3O2S — CID 61410491

IUPAC2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1Cc1cccc(Br)c1
InChIInChI=1S/C11H10BrN3O2S/c12-9-3-1-2-8(4-9)5-15-7-13-14-11(15)18-6-10(16)17/h1-4,7H,5-6H2,(H,16,17)
InChIKeyCWHMJBVOXJKDIT-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.27
Rot. Bonds5

About 2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61410491) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61410491
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1Cc1cccc(Br)c1
InChIInChI=1S/C11H10BrN3O2S/c12-9-3-1-2-8(4-9)5-15-7-13-14-11(15)18-6-10(16)17/h1-4,7H,5-6H2,(H,16,17)
InChIKeyCWHMJBVOXJKDIT-UHFFFAOYSA-N
XLogP2.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29064993
2-[[4-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555112
2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62314299
2-[[5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300836
2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63302526
2-[[4-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63306275
2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007507
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62313331
2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81266814
2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070233

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61410491) is 2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nncn1Cc1cccc(Br)c1.
What is the InChIKey of 2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CWHMJBVOXJKDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c12-9-3-1-2-8(4-9)5-15-7-13-14-11(15)18-6-10(16)17/h1-4,7H,5-6H2,(H,16,17).
What are the key properties of 2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 328.19 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61410491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).