1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one

C23H25N5O2S — CID 62706013

IUPAC1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C(=O)C(C)C)ccc2o1
InChIInChI=1S/C23H25N5O2S/c1-4-28-20(13-24-17-8-6-5-7-9-17)26-27-23(28)31-14-21-25-18-12-16(22(29)15(2)3)10-11-19(18)30-21/h5-12,15,24H,4,13-14H2,1-3H3
InChIKeyGXWZYUDVRIKHLF-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.18
Rot. Bonds9

About 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one

1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one (PubChem CID 62706013) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one
PubChem CID62706013
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one
SMILESCCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C(=O)C(C)C)ccc2o1
InChIInChI=1S/C23H25N5O2S/c1-4-28-20(13-24-17-8-6-5-7-9-17)26-27-23(28)31-14-21-25-18-12-16(22(29)15(2)3)10-11-19(18)30-21/h5-12,15,24H,4,13-14H2,1-3H3
InChIKeyGXWZYUDVRIKHLF-UHFFFAOYSA-N
XLogP5.18
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one (CID 62706013) is 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one is CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C(=O)C(C)C)ccc2o1.
What is the InChIKey of 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one?
The InChIKey is GXWZYUDVRIKHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-4-28-20(13-24-17-8-6-5-7-9-17)26-27-23(28)31-14-21-25-18-12-16(22(29)15(2)3)10-11-19(18)30-21/h5-12,15,24H,4,13-14H2,1-3H3.
What are the key properties of 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one?
1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one has a molecular weight of 435.55 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 62706013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).