5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid

C14H10Cl2N6O3S — CID 121267657

IUPAC5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
SMILESCc1c(C(=O)Nc2nnc(C(=O)O)s2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl2N6O3S/c1-6-10(11(23)17-14-20-19-12(26-14)13(24)25)18-21-22(6)5-7-2-3-8(15)9(16)4-7/h2-4H,5H2,1H3,(H,24,25)(H,17,20,23)
InChIKeyAKRSBDLGJFCGJB-UHFFFAOYSA-N
MW413.25 g/mol
LogP2.74
Rot. Bonds5

About 5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid

5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid (PubChem CID 121267657) has the molecular formula C14H10Cl2N6O3S and a molecular weight of 413.25 g/mol. Its IUPAC name is 5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
PubChem CID121267657
Molecular FormulaC14H10Cl2N6O3S
Molecular Weight413.25 g/mol
Exact Mass411.99
IUPAC Name5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
SMILESCc1c(C(=O)Nc2nnc(C(=O)O)s2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl2N6O3S/c1-6-10(11(23)17-14-20-19-12(26-14)13(24)25)18-21-22(6)5-7-2-3-8(15)9(16)4-7/h2-4H,5H2,1H3,(H,24,25)(H,17,20,23)
InChIKeyAKRSBDLGJFCGJB-UHFFFAOYSA-N
XLogP2.74
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid?
The IUPAC name of 5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid (CID 121267657) is 5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid is Cc1c(C(=O)Nc2nnc(C(=O)O)s2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid?
The InChIKey is AKRSBDLGJFCGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N6O3S/c1-6-10(11(23)17-14-20-19-12(26-14)13(24)25)18-21-22(6)5-7-2-3-8(15)9(16)4-7/h2-4H,5H2,1H3,(H,24,25)(H,17,20,23).
What are the key properties of 5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid?
5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid has a molecular weight of 413.25 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid is sourced from PubChem (CID 121267657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).