2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H10BrN3O2S — CID 81266814

IUPAC2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1-c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C14H10BrN3O2S/c15-11-3-1-10-6-12(4-2-9(10)5-11)18-8-16-17-14(18)21-7-13(19)20/h1-6,8H,7H2,(H,19,20)
InChIKeyBNKFKGHJJRWQTC-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.36
Rot. Bonds4

About 2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 81266814) has the molecular formula C14H10BrN3O2S and a molecular weight of 364.22 g/mol. Its IUPAC name is 2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID81266814
Molecular FormulaC14H10BrN3O2S
Molecular Weight364.22 g/mol
Exact Mass362.97
IUPAC Name2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nncn1-c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C14H10BrN3O2S/c15-11-3-1-10-6-12(4-2-9(10)5-11)18-8-16-17-14(18)21-7-13(19)20/h1-6,8H,7H2,(H,19,20)
InChIKeyBNKFKGHJJRWQTC-UHFFFAOYSA-N
XLogP3.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64854975
2-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065326
2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791488
2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065086
2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43348171
2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602543
2-[[4-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61410491
2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115564672
1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 53242275
2-[[4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065120
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 81266814) is 2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nncn1-c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BNKFKGHJJRWQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2S/c15-11-3-1-10-6-12(4-2-9(10)5-11)18-8-16-17-14(18)21-7-13(19)20/h1-6,8H,7H2,(H,19,20).
What are the key properties of 2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 364.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 81266814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).