2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C15H19N3O2S — CID 115392324

IUPAC2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(-c2nnc(SCC(=O)O)n2C(C)(C)C)c1
InChIInChI=1S/C15H19N3O2S/c1-10-6-5-7-11(8-10)13-16-17-14(21-9-12(19)20)18(13)15(2,3)4/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyPNIRTWHKGYVRIP-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.19
Rot. Bonds4

About 2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392324) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392324
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(-c2nnc(SCC(=O)O)n2C(C)(C)C)c1
InChIInChI=1S/C15H19N3O2S/c1-10-6-5-7-11(8-10)13-16-17-14(21-9-12(19)20)18(13)15(2,3)4/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyPNIRTWHKGYVRIP-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392318
2-[[4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018051
2-[[4-tert-butyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392322
2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392325
2-[[5-(3-iodophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018401
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254
1-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 4587115
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263255
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 18077426
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782224

Frequently Asked Questions

What is the IUPAC name of 2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392324) is 2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cccc(-c2nnc(SCC(=O)O)n2C(C)(C)C)c1.
What is the InChIKey of 2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PNIRTWHKGYVRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-6-5-7-11(8-10)13-16-17-14(21-9-12(19)20)18(13)15(2,3)4/h5-8H,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).