2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine

C20H29N7O2S — CID 68888560

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(N2CCOCC2)ccc1N1C(N)=NN(c2nc(C(C)(C)C)cs2)C1N
InChIInChI=1S/C20H29N7O2S/c1-20(2,3)16-12-30-19(23-16)27-18(22)26(17(21)24-27)14-6-5-13(11-15(14)28-4)25-7-9-29-10-8-25/h5-6,11-12,18H,7-10,22H2,1-4H3,(H2,21,24)
InChIKeyYPRHRRIJMMHSDE-UHFFFAOYSA-N
MW431.57 g/mol
LogP2.08
Rot. Bonds4

About 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine

2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine (PubChem CID 68888560) has the molecular formula C20H29N7O2S and a molecular weight of 431.57 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine
PubChem CID68888560
Molecular FormulaC20H29N7O2S
Molecular Weight431.57 g/mol
Exact Mass431.21
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(N2CCOCC2)ccc1N1C(N)=NN(c2nc(C(C)(C)C)cs2)C1N
InChIInChI=1S/C20H29N7O2S/c1-20(2,3)16-12-30-19(23-16)27-18(22)26(17(21)24-27)14-6-5-13(11-15(14)28-4)25-7-9-29-10-8-25/h5-6,11-12,18H,7-10,22H2,1-4H3,(H2,21,24)
InChIKeyYPRHRRIJMMHSDE-UHFFFAOYSA-N
XLogP2.08
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine (CID 68888560) is 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine is COc1cc(N2CCOCC2)ccc1N1C(N)=NN(c2nc(C(C)(C)C)cs2)C1N.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine?
The InChIKey is YPRHRRIJMMHSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2S/c1-20(2,3)16-12-30-19(23-16)27-18(22)26(17(21)24-27)14-6-5-13(11-15(14)28-4)25-7-9-29-10-8-25/h5-6,11-12,18H,7-10,22H2,1-4H3,(H2,21,24).
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine?
2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine has a molecular weight of 431.57 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,3-thiazol-2-yl)-4-(2-methoxy-4-morpholin-4-ylphenyl)-3H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 68888560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).