N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine

C11H10N6S — CID 113354522

IUPACN-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESc1ccc(-n2ncc(CNc3nncs3)n2)cc1
InChIInChI=1S/C11H10N6S/c1-2-4-10(5-3-1)17-14-7-9(16-17)6-12-11-15-13-8-18-11/h1-5,7-8H,6H2,(H,12,15)
InChIKeyDOXJITUQENFCRN-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.73
Rot. Bonds4

About N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine

N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 113354522) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID113354522
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC NameN-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESc1ccc(-n2ncc(CNc3nncs3)n2)cc1
InChIInChI=1S/C11H10N6S/c1-2-4-10(5-3-1)17-14-7-9(16-17)6-12-11-15-13-8-18-11/h1-5,7-8H,6H2,(H,12,15)
InChIKeyDOXJITUQENFCRN-UHFFFAOYSA-N
XLogP1.73
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1-Phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 118732582
5-(2-Phenyltriazol-4-yl)-1,3,4-thiadiazol-2-amine
CID 85610193
N-[(2-phenyltriazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75521953
5-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 133365324
1-Methyl-1-[(2-phenyltriazol-4-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 45822150
5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 46457920
N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 46457926
2-phenyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 51295625
4-amino-5-(2-phenyl-2H-1,2,3-triazol-4-yl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 56694594
1-(2-phenyltriazol-4-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine
CID 61856895
5-ethyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 103933883
N-(pyridazin-3-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 106896580

Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 113354522) is N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine is c1ccc(-n2ncc(CNc3nncs3)n2)cc1.
What is the InChIKey of N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is DOXJITUQENFCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c1-2-4-10(5-3-1)17-14-7-9(16-17)6-12-11-15-13-8-18-11/h1-5,7-8H,6H2,(H,12,15).
What are the key properties of N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 258.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 113354522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).